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

• ChemBase编号: 682989
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c12C(N(Cc3c4c(ncc3)cccc4)CCc1[nH]cn2)CCCC
• Canonical SMILES: CCCCC1N(CCc2c1nc[nH]2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H24N4/c1-2-3-8-19-20-18(22-14-23-20)10-12-24(19)13-15-9-11-21-17-7-5-4-6-16(15)17/h4-7,9,11,14,19H,2-3,8,10,12-13H2,1H3,(H,22,23)
• InChIKey: HNEGOGJYYVJCKD-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.8868587
• LogD (pH = 7.4): 3.303366
• Log P: 3.4713843
• 摩尔折射率: 97.0846 cm^3
• 极化性: 38.866898 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: 3.07
• LOG S: -4.16
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5