2-amino-3-ethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 435411
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: n1(c(nc2c1ncc(C(=O)NCCSc1n(ccn1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C15H19N7OS/c1-3-22-12-11(20-14(22)16)8-10(9-19-12)13(23)17-5-7-24-15-18-4-6-21(15)2/h4,6,8-9H,3,5,7H2,1-2H3,(H2,16,20)(H,17,23)
• InChIKey: MNIGHRCETYYFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.362367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6658251
• LogD (pH = 7.4): 0.87577105
• Log P: 0.87912667
• 摩尔折射率: 94.9342 cm^3
• 极化性: 35.60708 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -3.01
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6