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

• ChemBase编号: 615726
• 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)ccn1)NCc1cnccc1
• Canonical SMILES: NC(=O)c1ccnc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H16N6O/c20-18(26)13-3-6-22-16(8-13)15-9-17(25-19-14(15)4-7-23-19)24-11-12-2-1-5-21-10-12/h1-10H,11H2,(H2,20,26)(H2,23,24,25)
• InChIKey: IRDKYGWQJPPALC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911665
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2507145
• LogD (pH = 7.4): 1.4587908
• Log P: 1.4618773
• 摩尔折射率: 99.5889 cm^3
• 极化性: 38.543236 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: 0.89
• LOG S: -1.17
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5