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

• ChemBase编号: 403332
• 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)c1ncccc1O)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ncccc1O)c1ccccc1)C
• InChI: InChI=1S/C21H21N5O2/c1-25(2)20-15-10-12-26(21(28)18-17(27)9-6-11-22-18)13-16(15)23-19(24-20)14-7-4-3-5-8-14/h3-9,11,27H,10,12-13H2,1-2H3
• InChIKey: YEUOWFYYYWWBMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5184054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8774068
• LogD (pH = 7.4): 3.6803114
• Log P: 3.9164221
• 摩尔折射率: 118.5993 cm^3
• 极化性: 40.56322 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: 2.3
• LOG S: -3.9
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3