2-amino-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 498279
• 分子式: C17H18ClN5OS
• 平均质量: 375.87572
• 单一同位素质量: 375.0920589
• SMILES: n1(c(nc2c1ncc(C(=O)NCCSc1ccc(Cl)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN5OS/c1-2-23-15-14(22-17(23)19)9-11(10-21-15)16(24)20-7-8-25-13-5-3-12(18)4-6-13/h3-6,9-10H,2,7-8H2,1H3,(H2,19,22)(H,20,24)
• InChIKey: RVOZIDRXSDWOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-{2-[(4-chlorophenyl)thio]ethyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.5

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.36239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6580539
• LogD (pH = 7.4): 2.6932461
• Log P: 2.6937153
• 摩尔折射率: 102.4142 cm^3
• 极化性: 38.8595 Å^3
• 极化表面积: 85.83 Å^2