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

• ChemBase编号: 711008
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)c1ncccc1O)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ncccc1O)c1cccnc1)C
• InChI: InChI=1S/C20H20N6O2/c1-25(2)19-14-7-10-26(20(28)17-16(27)6-4-9-22-17)12-15(14)23-18(24-19)13-5-3-8-21-11-13/h3-6,8-9,11,27H,7,10,12H2,1-2H3
• InChIKey: YHVINSYRIBPQSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5181055
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.656185
• LogD (pH = 7.4): 2.4468138
• Log P: 2.682655
• 摩尔折射率: 116.4424 cm^3
• 极化性: 39.679096 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3