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

• ChemBase编号: 669879
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)CCCC
• Canonical SMILES: CCCCC1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C16H22N4/c1-2-3-6-15-16-14(18-12-19-16)7-9-20(15)11-13-5-4-8-17-10-13/h4-5,8,10,12,15H,2-3,6-7,9,11H2,1H3,(H,18,19)
• InChIKey: UMPLRSHXXBCTIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.000332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43861917
• LogD (pH = 7.4): 1.9031264
• Log P: 2.0960572
• 摩尔折射率: 81.0064 cm^3
• 极化性: 31.291653 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5