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

• ChemBase编号: 862836
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C1(O)CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(C1(O)CCCC1)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-24(2)19-16-10-13-25(20(26)21(27)11-6-7-12-21)14-17(16)22-18(23-19)15-8-4-3-5-9-15/h3-5,8-9,27H,6-7,10-14H2,1-2H3
• InChIKey: YUEWSMULXIZLLI-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]cyclopentan-1-ol
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclopentan-1-ol
• 别名: 1-{[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 12.808428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1354225
• LogD (pH = 7.4): 3.1694167
• Log P: 3.1698697
• 摩尔折射率: 116.632 cm^3
• 极化性: 40.56927 Å^3
• 极化表面积: 69.56 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: 2.05
• LOG S: -3.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3