8-[5-(cyclopentylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]quinoline

• ChemBase编号: 733578
• 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)CC1CCCC1)c1c2ncccc2ccc1
• Canonical SMILES: C1CCC(C1)CN1CCc2c(C1c1cccc3c1nccc3)nc[nH]2
• InChI: InChI=1S/C21H24N4/c1-2-6-15(5-1)13-25-12-10-18-20(24-14-23-18)21(25)17-9-3-7-16-8-4-11-22-19(16)17/h3-4,7-9,11,14-15,21H,1-2,5-6,10,12-13H2,(H,23,24)
• InChIKey: RWKKWATYYYVNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(cyclopentylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]quinoline
• IUPAC传统名: 8-[5-(cyclopentylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]quinoline
• 别名: 8-[5-(cyclopentylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]quinoline

理论计算性质

JChem

• Acid pKa: 12.938243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.884331
• LogD (pH = 7.4): 3.2333887
• Log P: 3.3726313
• 摩尔折射率: 99.754 cm^3
• 极化性: 39.970684 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3