1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 819444
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C1(C(=O)N2Cc3c(c(nc(n3)c3ccccc3)N(C)C)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24(2)17-14-8-11-25(19(27)20(9-10-20)18(21)26)12-15(14)22-16(23-17)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H2,21,26)
• InChIKey: MOROKEMRFVTMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.383431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.325056
• LogD (pH = 7.4): 2.359132
• Log P: 2.3595843
• 摩尔折射率: 113.9164 cm^3
• 极化性: 39.32066 Å^3
• 极化表面积: 92.42 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: 1
• Log P: 0.41
• LOG S: -2.21
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4