4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(methylsulfamoyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 598488
• 分子式: C12H15N5O4S2
• 平均质量: 357.4086
• 单一同位素质量: 357.05654599
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCS(=O)(=O)NC)cn1)O
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C12H15N5O4S2/c1-7-16-9(6-22-7)10-15-5-8(12(19)17-10)11(18)14-3-4-23(20,21)13-2/h5-6,13H,3-4H2,1-2H3,(H,14,18)(H,15,17,19)
• InChIKey: VTQKMDSKSSXQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(methylsulfamoyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(methylsulfamoyl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[(methylamino)sulfonyl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.559768
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.40864858
• LogD (pH = 7.4): 0.40836182
• Log P: 0.40865225
• 摩尔折射率: 94.7984 cm^3
• 极化性: 32.866364 Å^3
• 极化表面积: 134.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.54
• 极化表面积: 134.17 Å^2
• 可自由旋转的化学键: 5