2-amino-3-ethyl-N-[(4-sulfamoylphenyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 530981
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1ccc(S(=O)(=O)N)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H18N6O3S/c1-2-22-14-13(21-16(22)17)7-11(9-19-14)15(23)20-8-10-3-5-12(6-4-10)26(18,24)25/h3-7,9H,2,8H2,1H3,(H2,17,21)(H,20,23)(H2,18,24,25)
• InChIKey: SUIQBLCEHRIXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(4-sulfamoylphenyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(4-sulfamoylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[4-(aminosulfonyl)benzyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217221
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.21425968
• LogD (pH = 7.4): 0.24886724
• Log P: 0.24992195
• 摩尔折射率: 97.3288 cm^3
• 极化性: 37.423737 Å^3
• 极化表面积: 145.99 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: 3
• Log P: -0.6
• LOG S: -3.4
• 极化表面积: 145.99 Å^2
• 可自由旋转的化学键: 5