4-hydroxy-N-[2-(methylsulfamoyl)ethyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 746386
• 分子式: C14H16N4O4S
• 平均质量: 336.36624
• 单一同位素质量: 336.08922601
• SMILES: S(=O)(=O)(CCNC(=O)c1c(nc(nc1)c1ccccc1)O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C14H16N4O4S/c1-15-23(21,22)8-7-16-13(19)11-9-17-12(18-14(11)20)10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3,(H,16,19)(H,17,18,20)
• InChIKey: ZDZKXWZFCDRWNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.740479
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2293565
• LogD (pH = 7.4): 1.2291691
• Log P: 1.2293603
• 摩尔折射率: 95.5213 cm^3
• 极化性: 33.165524 Å^3
• 极化表面积: 121.28 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: 6
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.03
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 5