2,3-dimethyl-5-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 496242
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)cc(c1C)C)N
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C17H20N4O4S/c1-9-6-12(7-15(10(9)2)26(18,24)25)17(23)21-5-4-13-14(8-21)19-11(3)20-16(13)22/h6-7H,4-5,8H2,1-3H3,(H2,18,24,25)(H,19,20,22)
• InChIKey: NRSKWBXNLYYSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzenesulfonamide
• 别名: 2,3-dimethyl-5-[(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.176332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.009297716
• LogD (pH = 7.4): -0.015605747
• Log P: -0.009214745
• 摩尔折射率: 98.2468 cm^3
• 极化性: 37.02568 Å^3
• 极化表面积: 121.93 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: 2
• Log P: -0.17
• LOG S: -3.11
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 2