2-amino-3-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 757709
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc3n(c1)CCS3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H17N7OS/c1-2-22-12-11(20-14(22)16)5-9(6-17-12)13(23)18-7-10-8-21-3-4-24-15(21)19-10/h5-6,8H,2-4,7H2,1H3,(H2,16,20)(H,18,23)
• InChIKey: GGDWPLGNIHWMET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6341348
• LogD (pH = 7.4): 0.71079975
• Log P: 0.7118259
• 摩尔折射率: 92.9666 cm^3
• 极化性: 34.884743 Å^3
• 极化表面积: 103.65 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: -0.63
• LOG S: -2.94
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 4