4-(dimethylamino)-N,N-bis(propan-2-yl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 379147
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)N(C(C)C)C(C)C)CC2)N(C)C
• Canonical SMILES: CC(N(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)C(C)C)C
• InChI: InChI=1S/C21H30N6O/c1-14(2)27(15(3)4)21(28)26-11-9-17-18(13-26)23-19(24-20(17)25(5)6)16-8-7-10-22-12-16/h7-8,10,12,14-15H,9,11,13H2,1-6H3
• InChIKey: BSMOPEMKJWPAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N,N-bis(propan-2-yl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: 4-(dimethylamino)-N,N-diisopropyl-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: 4-(dimethylamino)-N,N-diisopropyl-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1282918
• LogD (pH = 7.4): 3.1500845
• Log P: 3.1503692
• 摩尔折射率: 123.1248 cm^3
• 极化性: 42.7633 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.53
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4