N,N-dimethyl-7-(1-methylcyclopropanecarbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 403670
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1(CC1)C)CC2)N(C)C
• Canonical SMILES: O=C(C1(C)CC1)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H23N5O/c1-19(7-8-19)18(25)24-11-6-14-15(12-24)21-16(22-17(14)23(2)3)13-4-9-20-10-5-13/h4-5,9-10H,6-8,11-12H2,1-3H3
• InChIKey: UAAWNAATLZBWCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(1-methylcyclopropanecarbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(1-methylcyclopropanecarbonyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(1-methylcyclopropyl)carbonyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.706451
• LogD (pH = 7.4): 2.733881
• Log P: 2.7342415
• 摩尔折射率: 108.2201 cm^3
• 极化性: 37.213245 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3