2-(2-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 486185
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnccc1)Cc1n(c2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)n1cccc1CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C21H20N6/c1-2-10-23-19(7-1)27-11-4-6-17(27)14-26-12-8-18-20(25-15-24-18)21(26)16-5-3-9-22-13-16/h1-7,9-11,13,15,21H,8,12,14H2,(H,24,25)
• InChIKey: KCFKLETWNVYRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 2-(2-{[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrrol-1-yl)pyridine
• 别名: 4-pyridin-3-yl-5-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4499016
• LogD (pH = 7.4): 2.2595549
• Log P: 2.3103676
• 摩尔折射率: 114.9309 cm^3
• 极化性: 39.924435 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -1.07
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4