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

• ChemBase编号: 573879
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c(nccc1)O)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1cccnc1O)c1ccncc1)C
• InChI: InChI=1S/C20H20N6O2/c1-25(2)18-14-7-11-26(20(28)15-4-3-8-22-19(15)27)12-16(14)23-17(24-18)13-5-9-21-10-6-13/h3-6,8-10H,7,11-12H2,1-2H3,(H,22,27)
• InChIKey: QBDQJQDGEGDAIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012477
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8941238
• LogD (pH = 7.4): 2.920526
• Log P: 2.921917
• 摩尔折射率: 117.1279 cm^3
• 极化性: 39.675266 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: -0.53
• LOG S: -2.8
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3