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

• ChemBase编号: 319397
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c12c(nc(nc1CN(C(=O)c1ncccc1O)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ncccc1O
• InChI: InChI=1S/C16H19N5O2/c1-10-18-12-9-21(8-6-11(12)15(19-10)20(2)3)16(23)14-13(22)5-4-7-17-14/h4-5,7,22H,6,8-9H2,1-3H3
• InChIKey: VONZLBYIVUEZIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.523437
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.872515
• LogD (pH = 7.4): 1.8326322
• Log P: 2.0730824
• 摩尔折射率: 87.8126 cm^3
• 极化性: 32.089718 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.12
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2