N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 848929
• 分子式: C15H15FN4O3S
• 平均质量: 350.3680032
• 单一同位素质量: 350.08488958
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3c(cn2)CCC3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C15H15FN4O3S/c16-12-5-4-10(24(17,22)23)6-11(12)15(21)19-8-14-18-7-9-2-1-3-13(9)20-14/h4-7H,1-3,8H2,(H,19,21)(H2,17,22,23)
• InChIKey: CAHVROSUMQJKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.550563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9485674
• LogD (pH = 7.4): 0.94582933
• Log P: 0.948625
• 摩尔折射率: 85.6524 cm^3
• 极化性: 32.546486 Å^3
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.2
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 4