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

• ChemBase编号: 565428
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c12c(nc(nc1CN(C(=O)c1c(cc(nc1)O)O)CC2)C)N(C)C
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C16H19N5O3/c1-9-18-12-8-21(5-4-10(12)15(19-9)20(2)3)16(24)11-7-17-14(23)6-13(11)22/h6-7H,4-5,8H2,1-3H3,(H2,17,22,23)
• InChIKey: WJAQHKORZMENHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.806631
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8341092
• LogD (pH = 7.4): 2.007134
• Log P: 2.032894
• 摩尔折射率: 90.479 cm^3
• 极化性: 32.72882 Å^3
• 极化表面积: 102.68 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: 6
• 质子供体: 2
• Log P: -2.47
• LOG S: -0.8
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 2