医药中间体
1.1 Name
2-[4-(dimethylamino)butyl]-6,7-dimethoxy-1-methyl-4-quinazolinethione
1.2 CAS No.
1023310-41-9
1.3 CID
87227668
1.4 Molecular Formula
C17H25N3O2S (isomer)
1.5 Inchi
InChI=1S/C17H25N3O2S/c1-19(2)9-7-6-8-16-18-17(23)12-10-14(21-4)15(22-5)11-13(12)20(16)3/h10-11H,6-9H2,1-5H3
1.6 InChIkey
OIASQBRTWADMMJ-UHFFFAOYSA-N
1.7 Canonical Smiles
CN1C2=CC(=C(C=C2C(=S)N=C1CCCCN(C)C)OC)OC
1.8 Isomers Smiles
Molecular Weight: 335.5g/mol
Molecular Formula: C17H25N3O2S
Compound Is Canonicalized: True
XLogP3-AA: 2.1
Exact Mass: 335.16674822
Monoisotopic Mass: 335.16674822
Complexity: 442
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 69.4
Heavy Atom Count: 23
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
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