N-cyclobutyl-3-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 503467
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(NCc1nc(nc(c1)O)C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: Oc1cc(CNS(=O)(=O)c2cccc(c2)C(=O)NC2CCC2)nc(n1)C
• InChI: InChI=1S/C17H20N4O4S/c1-11-19-14(9-16(22)20-11)10-18-26(24,25)15-7-2-4-12(8-15)17(23)21-13-5-3-6-13/h2,4,7-9,13,18H,3,5-6,10H2,1H3,(H,21,23)(H,19,20,22)
• InChIKey: WOXBWZWTAWECOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-3-({[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.860991
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5618222
• LogD (pH = 7.4): 1.560475
• Log P: 1.5618464
• 摩尔折射率: 96.5734 cm^3
• 极化性: 37.170578 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: -0.34
• LOG S: -2.96
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 5