4-{[4-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline

• ChemBase编号: 530385
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(OC)ccc1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H22N4O/c1-28-18-6-4-5-16(13-18)23-22-21(25-15-26-22)10-12-27(23)14-17-9-11-24-20-8-3-2-7-19(17)20/h2-9,11,13,15,23H,10,12,14H2,1H3,(H,25,26)
• InChIKey: ZKEQVWTXRNBZDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 4-{[4-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• 别名: 4-{[4-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline

理论计算性质

JChem

• Acid pKa: 12.938936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3181517
• LogD (pH = 7.4): 3.2092738
• Log P: 3.2697184
• 摩尔折射率: 109.6858 cm^3
• 极化性: 43.590515 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.79
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4