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

• ChemBase编号: 489523
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(cc(n1)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H19N7O/c1-4-23-14-12(22-16(23)17)6-11(7-18-14)15(24)19-8-13-20-9(2)5-10(3)21-13/h5-7H,4,8H2,1-3H3,(H2,17,22)(H,19,24)
• InChIKey: GIPWRPMFNLAYIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.080047
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5566687
• LogD (pH = 7.4): 0.59228057
• Log P: 0.5927552
• 摩尔折射率: 90.5289 cm^3
• 极化性: 33.85304 Å^3
• 极化表面积: 111.61 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: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4