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

• ChemBase编号: 580476
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)NCCNc1ncccc1C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C17H21N7O/c1-3-24-15-13(23-17(24)18)9-12(10-22-15)16(25)21-8-7-20-14-11(2)5-4-6-19-14/h4-6,9-10H,3,7-8H2,1-2H3,(H2,18,23)(H,19,20)(H,21,25)
• InChIKey: SZBZKVLQVJDZIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356176
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.20438536
• LogD (pH = 7.4): 0.91318387
• Log P: 1.0841235
• 摩尔折射率: 98.0389 cm^3
• 极化性: 35.9555 Å^3
• 极化表面积: 110.75 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: 3
• Log P: 0.52
• LOG S: -2.86
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6