6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 820523
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)N(CC)C)cc1)N
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)c1cc(N)nc2c1cc[nH]2)C
• InChI: InChI=1S/C16H17N5O/c1-3-21(2)16(22)10-4-5-13(19-9-10)12-8-14(17)20-15-11(12)6-7-18-15/h4-9H,3H2,1-2H3,(H3,17,18,20)
• InChIKey: IBSXLNWFBHSQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.848429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2609173
• LogD (pH = 7.4): 1.4543653
• Log P: 1.4575326
• 摩尔折射率: 86.1818 cm^3
• 极化性: 33.534897 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.93
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3