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

• ChemBase编号: 643361
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1c(nccc1)O)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1cccnc1O)c1ccccc1)C
• InChI: InChI=1S/C21H21N5O2/c1-25(2)19-15-10-12-26(21(28)16-9-6-11-22-20(16)27)13-17(15)23-18(24-19)14-7-4-3-5-8-14/h3-9,11H,10,12-13H2,1-2H3,(H,22,27)
• InChIKey: BGHAYWHJVLQCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridin-2-ol
• 别名: 3-{[4-(dimethylamino)-2-phenyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1211634
• LogD (pH = 7.4): 4.154201
• Log P: 4.155684
• 摩尔折射率: 119.2848 cm^3
• 极化性: 40.561073 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.56
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3