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

• ChemBase编号: 753654
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c12C(N(CCc1[nH]cn2)CCCC)c1ccc(c2ncccc2)cc1
• Canonical SMILES: CCCCN1CCc2c(C1c1ccc(cc1)c1ccccn1)nc[nH]2
• InChI: InChI=1S/C21H24N4/c1-2-3-13-25-14-11-19-20(24-15-23-19)21(25)17-9-7-16(8-10-17)18-6-4-5-12-22-18/h4-10,12,15,21H,2-3,11,13-14H2,1H3,(H,23,24)
• InChIKey: KGXIQENFJBHPFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.939178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9118334
• LogD (pH = 7.4): 3.4627774
• Log P: 3.6845644
• 摩尔折射率: 101.1696 cm^3
• 极化性: 40.4725 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: 3.03
• LOG S: -4.21
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5