N-methyl-2-(methylamino)-N-phenyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 320983
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)N(c2ccccc2)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C21H26N6O2/c1-22-20-23-17-10-13-27(21(29)25(2)15-8-4-3-5-9-15)14-16(17)18(24-20)19(28)26-11-6-7-12-26/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,22,23,24)
• InChIKey: GUFZPBMGVWSVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-phenyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-phenyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxamide
• 别名: N-methyl-2-(methylamino)-N-phenyl-4-(pyrrolidin-1-ylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.846127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3006876
• LogD (pH = 7.4): 1.3007077
• Log P: 1.3007079
• 摩尔折射率: 112.6963 cm^3
• 极化性: 41.419228 Å^3
• 极化表面积: 81.67 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: 1
• Log P: 0.29
• LOG S: -3.63
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3