5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 427396
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)N)cnc1)NC1CCCC1
• Canonical SMILES: NC(=O)c1cncc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H19N5O/c19-17(24)12-7-11(9-20-10-12)15-8-16(22-13-3-1-2-4-13)23-18-14(15)5-6-21-18/h5-10,13H,1-4H2,(H2,19,24)(H2,21,22,23)
• InChIKey: QMAIKIHCHOIKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-carboxamide
• 别名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.520473
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5429822
• LogD (pH = 7.4): 1.9160364
• Log P: 1.9239281
• 摩尔折射率: 93.9184 cm^3
• 极化性: 36.48575 Å^3
• 极化表面积: 96.69 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: 3
• 质子供体: 3
• Log P: 2.57
• LOG S: -3.74
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4