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

• ChemBase编号: 746871
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c2n(cnc2)C)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Cn1cncc1c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H16N6/c1-23-11-18-10-15(23)14-8-16(22-17-13(14)5-7-20-17)21-9-12-4-2-3-6-19-12/h2-8,10-11H,9H2,1H3,(H2,20,21,22)
• InChIKey: GMQRHCQPLRZLKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.872638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88420814
• LogD (pH = 7.4): 1.5144855
• Log P: 1.5497382
• 摩尔折射率: 90.2462 cm^3
• 极化性: 35.195015 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 1.76
• LOG S: -1.62
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4