4-{[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}benzoic acid

• ChemBase编号: 402150
• 分子式: C16H18N4O5S
• 平均质量: 378.40292
• 单一同位素质量: 378.0997907
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(c1nc2CN(CCc2c(=O)[nH]1)S(=O)(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C16H18N4O5S/c1-19(2)16-17-13-9-20(8-7-12(13)14(21)18-16)26(24,25)11-5-3-10(4-6-11)15(22)23/h3-6H,7-9H2,1-2H3,(H,22,23)(H,17,18,21)
• InChIKey: CUMJMIYRMGQTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}benzoic acid
• IUPAC传统名: 4-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl]benzoic acid
• 别名: 4-{[2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4285028
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8998791
• LogD (pH = 7.4): -3.3225377
• Log P: -0.9718503
• 摩尔折射率: 95.2103 cm^3
• 极化性: 36.02368 Å^3
• 极化表面积: 119.38 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: 2
• Log P: 1.45
• LOG S: -3.2
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 3