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

• ChemBase编号: 639071
• 分子式: C15H16N4O5S
• 平均质量: 364.37634
• 单一同位素质量: 364.08414063
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCc2c(C1)nc[nH]c2=O)S(=O)(=O)N
• InChI: InChI=1S/C15H16N4O5S/c1-24-13-3-2-9(25(16,22)23)6-11(13)15(21)19-5-4-10-12(7-19)17-8-18-14(10)20/h2-3,6,8H,4-5,7H2,1H3,(H2,16,22,23)(H,17,18,20)
• InChIKey: UKAPXLPNRJYBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-{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-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzenesulfonamide
• 别名: 4-methoxy-3-[(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: 9.309617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2424891
• LogD (pH = 7.4): -1.2471399
• Log P: -1.2424275
• 摩尔折射率: 90.1371 cm^3
• 极化性: 34.24716 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: -1.19
• LOG S: -2.15
• 极化表面积: 135.45 Å^2
• 可自由旋转的化学键: 3