4-{[4-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline

• ChemBase编号: 527113
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: C1(N(Cc2c3c(ncc2)cccc3)CCc2c1nc[nH]2)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1N(CCc2c1nc[nH]2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H24N6/c1-2-11-27-13-10-24-22(27)21-20-19(25-15-26-20)8-12-28(21)14-16-7-9-23-18-6-4-3-5-17(16)18/h3-7,9-10,13,15,21H,2,8,11-12,14H2,1H3,(H,25,26)
• InChIKey: KSAWISXMEJFZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 4-{[4-(1-propylimidazol-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• 别名: 4-{[4-(1-propyl-1H-imidazol-2-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline

理论计算性质

JChem

• Acid pKa: 12.902511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6706012
• LogD (pH = 7.4): 2.7390554
• Log P: 2.7894711
• 摩尔折射率: 109.8239 cm^3
• 极化性: 43.310104 Å^3
• 极化表面积: 62.63 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: 1.58
• LOG S: -2.26
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5