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

• ChemBase编号: 362817
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)C)N(C)C)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H20N4O4S/c1-11-18-15-10-21(9-8-14(15)16(19-11)20(2)3)26(24,25)13-6-4-12(5-7-13)17(22)23/h4-7H,8-10H2,1-3H3,(H,22,23)
• InChIKey: CDQKGJSTEKXPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5244894
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.097459696
• LogD (pH = 7.4): -1.382398
• Log P: 0.2222534
• 摩尔折射率: 98.6963 cm^3
• 极化性: 37.188305 Å^3
• 极化表面积: 103.7 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: 1
• Log P: 1.81
• LOG S: -3.49
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3