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

• ChemBase编号: 338273
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1ccncc1
• Canonical SMILES: c1ccc(cc1)c1[nH]c2c(n1)CN(CC2)Cc1ccncc1
• InChI: InChI=1S/C18H18N4/c1-2-4-15(5-3-1)18-20-16-8-11-22(13-17(16)21-18)12-14-6-9-19-10-7-14/h1-7,9-10H,8,11-13H2,(H,20,21)
• InChIKey: YZTKATGISYQGPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2060191
• LogD (pH = 7.4): 1.867167
• Log P: 2.1404035
• 摩尔折射率: 97.8881 cm^3
• 极化性: 34.221428 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -0.44
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3