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

• ChemBase编号: 780234
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nc2c(cc(cc2)OCC)cc1)c1ncc[nH]1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCc2c(C1c1[nH]ccn1)nc[nH]2
• InChI: InChI=1S/C21H22N6O/c1-2-28-16-5-6-17-14(11-16)3-4-15(26-17)12-27-10-7-18-19(25-13-24-18)20(27)21-22-8-9-23-21/h3-6,8-9,11,13,20H,2,7,10,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: VLLBNHBXKDYGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-{[4-(1H-imidazol-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 6-ethoxy-2-{[4-(1H-imidazol-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• 别名: 6-ethoxy-2-{[4-(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: 12.270615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7666071
• LogD (pH = 7.4): 1.913144
• Log P: 1.9670732
• 摩尔折射率: 106.3442 cm^3
• 极化性: 42.200577 Å^3
• 极化表面积: 82.72 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.69
• 极化表面积: 82.72 Å^2
• 可自由旋转的化学键: 5