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

• ChemBase编号: 442027
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12C(N(Cc3c(nccc3)OC)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: COc1ncccc1CN1CCc2c(C1Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H22N4O/c1-25-20-16(8-5-10-21-20)13-24-11-9-17-19(23-14-22-17)18(24)12-15-6-3-2-4-7-15/h2-8,10,14,18H,9,11-13H2,1H3,(H,22,23)
• InChIKey: RQYJPQVAILUKIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5031528
• LogD (pH = 7.4): 2.626459
• Log P: 2.7775102
• 摩尔折射率: 98.6761 cm^3
• 极化性: 37.803158 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.92
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5