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

• ChemBase编号: 324913
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: N1(C(c2c([nH]cn2)CC1)c1c2c(ncc1)cccc2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1c1ccnc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C22H24N6/c1-2-11-27-13-10-24-20(27)14-28-12-8-19-21(26-15-25-19)22(28)17-7-9-23-18-6-4-3-5-16(17)18/h3-7,9-10,13,15,22H,2,8,11-12,14H2,1H3,(H,25,26)
• InChIKey: DWQHEUMBWCQMNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1819116
• LogD (pH = 7.4): 2.4229262
• Log P: 2.4850926
• 摩尔折射率: 109.6737 cm^3
• 极化性: 43.31 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: 1.99
• LOG S: -2.61
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5