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

• ChemBase编号: 360847
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(sc1)N1CCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H21N7OS/c1-2-24-14-13(22-16(24)18)7-11(8-19-14)15(25)20-9-12-10-26-17(21-12)23-5-3-4-6-23/h7-8,10H,2-6,9H2,1H3,(H2,18,22)(H,20,25)
• InChIKey: FVZMBAZPDZVXLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.150624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5462157
• LogD (pH = 7.4): 1.5817733
• Log P: 1.5822471
• 摩尔折射率: 101.3 cm^3
• 极化性: 37.68767 Å^3
• 极化表面积: 101.96 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -4.13
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5