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

• ChemBase编号: 702491
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1cc(no1)c1ncccc1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C19H19N7O2/c1-3-26-17-16(23-19(26)20)8-12(10-22-17)18(27)25(2)11-13-9-15(24-28-13)14-6-4-5-7-21-14/h4-10H,3,11H2,1-2H3,(H2,20,23)
• InChIKey: RWZIDJBNSJGIMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3177562
• LogD (pH = 7.4): 1.3528988
• Log P: 1.3533673
• 摩尔折射率: 103.6224 cm^3
• 极化性: 39.987164 Å^3
• 极化表面积: 115.96 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: 6
• 质子供体: 1
• Log P: -1.05
• LOG S: -3.37
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 5