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

• ChemBase编号: 827000
• 分子式: C21H23N5S
• 平均质量: 377.50582
• 单一同位素质量: 377.16741676
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(c1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C21H23N5S/c1-26(14-15-4-3-5-17(12-15)27-2)21-18-8-11-23-13-19(18)24-20(25-21)16-6-9-22-10-7-16/h3-7,9-10,12,23H,8,11,13-14H2,1-2H3
• InChIKey: FVXDWHIJWQFHRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.28

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5401695
• LogD (pH = 7.4): 3.2981117
• Log P: 4.091524
• 摩尔折射率: 124.1255 cm^3
• 极化性: 43.477947 Å^3
• 极化表面积: 53.94 Å^2