4-hydroxy-N-[2-(methylsulfamoyl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 840683
• 分子式: C13H15N5O4S
• 平均质量: 337.3543
• 单一同位素质量: 337.08447499
• SMILES: S(=O)(=O)(CCNC(=O)c1c(nc(nc1)c1ncccc1)O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C13H15N5O4S/c1-14-23(21,22)7-6-16-12(19)9-8-17-11(18-13(9)20)10-4-2-3-5-15-10/h2-5,8,14H,6-7H2,1H3,(H,16,19)(H,17,18,20)
• InChIKey: APCMWWGDNMFULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(methylsulfamoyl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(methylsulfamoyl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[(methylamino)sulfonyl]ethyl}-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.586087
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.38267037
• LogD (pH = 7.4): 0.38243264
• Log P: 0.38270637
• 摩尔折射率: 92.9924 cm^3
• 极化性: 32.324802 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: -0.64
• LOG S: -2.42
• 极化表面积: 134.17 Å^2
• 可自由旋转的化学键: 5