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

• ChemBase编号: 419548
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(nc([nH]c1)C)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Cc1[nH]cc(n1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H16N6/c1-11-20-10-15(22-11)14-8-16(23-17-13(14)5-7-19-17)21-9-12-4-2-3-6-18-12/h2-8,10H,9H2,1H3,(H,20,22)(H2,19,21,23)
• InChIKey: NLBGSHDSFNDDMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885899
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.91514677
• LogD (pH = 7.4): 1.868076
• Log P: 1.9149761
• 摩尔折射率: 89.5407 cm^3
• 极化性: 35.20878 Å^3
• 极化表面积: 82.28 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: 1.6
• LOG S: -1.49
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 4