2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrrol-1-yl)-4-methylpyridine

• ChemBase编号: 445610
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1(c(C2c3nc[nH]c3CCN2)ccc1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1cccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H17N5/c1-11-4-6-17-14(9-11)21-8-2-3-13(21)16-15-12(5-7-18-16)19-10-20-15/h2-4,6,8-10,16,18H,5,7H2,1H3,(H,19,20)
• InChIKey: DOHQTTRNRNIOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrrol-1-yl)-4-methylpyridine
• IUPAC传统名: 2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrrol-1-yl)-4-methylpyridine
• 别名: 4-[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.927822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4811214
• LogD (pH = 7.4): 1.7420801
• Log P: 1.9339403
• 摩尔折射率: 92.2217 cm^3
• 极化性: 31.148092 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.07
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2