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

• ChemBase编号: 339687
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1C(C1)(C)C)CC2)N(C)C
• Canonical SMILES: O=C(C1CC1(C)C)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H25N5O/c1-20(2)11-15(20)19(26)25-10-7-14-16(12-25)22-17(23-18(14)24(3)4)13-5-8-21-9-6-13/h5-6,8-9,15H,7,10-12H2,1-4H3
• InChIKey: PQAFFKXOYLKMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylcyclopropanecarbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(2,2-dimethylcyclopropanecarbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(2,2-dimethylcyclopropyl)carbonyl]-N,N-dimethyl-2-(4-pyridinyl)-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): 2.785642
• LogD (pH = 7.4): 2.813081
• Log P: 2.8134415
• 摩尔折射率: 112.7428 cm^3
• 极化性: 39.055183 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: 1.96
• LOG S: -3.44
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3