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

• ChemBase编号: 354190
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: c12C(N(Cc3ncccc3)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C19H20N4/c1-2-6-15(7-3-1)12-18-19-17(21-14-22-19)9-11-23(18)13-16-8-4-5-10-20-16/h1-8,10,14,18H,9,11-13H2,(H,21,22)
• InChIKey: ROBUMRVUUXVMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3131741
• LogD (pH = 7.4): 2.3359792
• Log P: 2.422196
• 摩尔折射率: 91.3772 cm^3
• 极化性: 35.29901 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.07
• LOG S: -1.89
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4