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

• ChemBase编号: 722981
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1cc2c(n(c(n2)N)CC)nc1
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H19N7OS/c1-4-23-14-13(22-16(23)18)5-11(6-19-14)15(25)20-7-12-8-24-9(2)10(3)26-17(24)21-12/h5-6,8H,4,7H2,1-3H3,(H2,18,22)(H,20,25)
• InChIKey: DZCKAOHACXXZPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3099456
• LogD (pH = 7.4): 1.3897212
• Log P: 1.3907901
• 摩尔折射率: 112.3091 cm^3
• 极化性: 37.30431 Å^3
• 极化表面积: 103.13 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -5.13
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 4