N-cyclopentyl-3-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 411490
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(NC(c1ncncc1)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC(c1ccncn1)C)NC1CCCC1
• InChI: InChI=1S/C18H22N4O3S/c1-13(17-9-10-19-12-20-17)22-26(24,25)16-8-4-5-14(11-16)18(23)21-15-6-2-3-7-15/h4-5,8-13,15,22H,2-3,6-7H2,1H3,(H,21,23)
• InChIKey: HTPWDFBHXIEWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-{[(1-pyrimidin-4-ylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.855005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6831305
• LogD (pH = 7.4): 1.6818225
• Log P: 1.6831697
• 摩尔折射率: 98.7495 cm^3
• 极化性: 38.431046 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.85
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5