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

• ChemBase编号: 399176
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)N)cnc1)NCc1ncccc1
• Canonical SMILES: NC(=O)c1cncc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H16N6O/c20-18(26)13-7-12(9-21-10-13)16-8-17(25-19-15(16)4-6-23-19)24-11-14-3-1-2-5-22-14/h1-10H,11H2,(H2,20,26)(H2,23,24,25)
• InChIKey: SMRXIYKCBBCOAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.520437
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7877683
• LogD (pH = 7.4): 1.1500443
• Log P: 1.157499
• 摩尔折射率: 99.4387 cm^3
• 极化性: 38.54066 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -1.37
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5