2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 496780
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1c1ccnc2c1ccn2C
• InChI: InChI=1S/C17H16N4O/c1-21-8-6-12-11(5-7-19-17(12)21)15-13(16(18)22)9-10-3-2-4-14(10)20-15/h5-9H,2-4H2,1H3,(H2,18,22)
• InChIKey: DIBLBYPTVVABFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.432074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9797206
• LogD (pH = 7.4): 1.9929472
• Log P: 1.9931185
• 摩尔折射率: 83.98 cm^3
• 极化性: 33.283306 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.65
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 2