N-[2-(4-sulfamoylphenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 441695
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H15N5O3S/c16-24(22,23)12-4-2-11(3-5-12)6-8-17-14(21)13-10-20-9-1-7-18-15(20)19-13/h1-5,7,9-10H,6,8H2,(H,17,21)(H2,16,22,23)
• InChIKey: ORYYFGQPOUKGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-sulfamoylphenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(4-sulfamoylphenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.113392584
• LogD (pH = 7.4): -0.113950305
• Log P: -0.113373324
• 摩尔折射率: 89.9182 cm^3
• 极化性: 33.870888 Å^3
• 极化表面积: 119.45 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: -0.42
• LOG S: -2.67
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 5