N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 397085
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: c1(c2c(nc(n1)C)CNCC2)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(c1nc(C)nc2c1CCNC2)C
• InChI: InChI=1S/C17H22N4S/c1-12-19-16-10-18-8-7-15(16)17(20-12)21(2)11-13-5-4-6-14(9-13)22-3/h4-6,9,18H,7-8,10-11H2,1-3H3
• InChIKey: QVCGOCIEQJBDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[3-(methylthio)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1471461
• LogD (pH = 7.4): 2.8834112
• Log P: 3.4819517
• 摩尔折射率: 95.4957 cm^3
• 极化性: 35.845894 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.56
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4