4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 434749
• 分子式: C21H18N8
• 平均质量: 382.42122
• 单一同位素质量: 382.16544262
• SMILES: n1(c2ncc(c3c4c(nc(c3)NCc3ccncc3)[nH]cc4)cc2C)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H18N8/c1-14-8-16(11-25-21(14)29-12-26-27-13-29)18-9-19(28-20-17(18)4-7-23-20)24-10-15-2-5-22-6-3-15/h2-9,11-13H,10H2,1H3,(H2,23,24,28)
• InChIKey: QFRLDRKGNGDWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.027563
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4588178
• LogD (pH = 7.4): 2.1188974
• Log P: 2.1359785
• 摩尔折射率: 124.4018 cm^3
• 极化性: 43.005524 Å^3
• 极化表面积: 97.2 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.99
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5