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

• ChemBase编号: 662578
• 分子式: C16H18N4O5S
• 平均质量: 378.40292
• 单一同位素质量: 378.0997907
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc(S(=O)(=O)N)ccc1OC)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C)S(=O)(=O)N
• InChI: InChI=1S/C16H18N4O5S/c1-9-18-13-8-20(6-5-11(13)15(21)19-9)16(22)12-7-10(26(17,23)24)3-4-14(12)25-2/h3-4,7H,5-6,8H2,1-2H3,(H2,17,23,24)(H,18,19,21)
• InChIKey: LNUFURNISADTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-3-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzenesulfonamide
• 别名: 4-methoxy-3-[(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: 9.181551
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1938099
• LogD (pH = 7.4): -1.200043
• Log P: -1.1937288
• 摩尔折射率: 94.6276 cm^3
• 极化性: 36.07018 Å^3
• 极化表面积: 131.16 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: -0.58
• LOG S: -2.77
• 极化表面积: 135.45 Å^2
• 可自由旋转的化学键: 3