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

• ChemBase编号: 780523
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c2c(nc(c1)N)[nH]cc2
• Canonical SMILES: Nc1nc2[nH]ccc2c(c1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H15N5O/c17-13-7-10(9-4-5-19-16(9)21-13)14-11(15(18)22)6-8-2-1-3-12(8)20-14/h4-7H,1-3H2,(H2,18,22)(H3,17,19,21)
• InChIKey: UPQGTJJIRZVTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(6-amino-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: 14.283363
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3969628
• LogD (pH = 7.4): 1.5329175
• Log P: 1.5349741
• 摩尔折射率: 84.0972 cm^3
• 极化性: 32.646423 Å^3
• 极化表面积: 110.68 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: 3
• Log P: 1.7
• LOG S: -2.79
• 极化表面积: 110.68 Å^2
• 可自由旋转的化学键: 2