5-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-8-methoxy-2-methylquinoline

• ChemBase编号: 779784
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c12c(nc(cc2)C)c(ccc1c1ncc(Cn2cncc2)cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C20H18N4O/c1-14-3-5-17-16(6-8-19(25-2)20(17)23-14)18-7-4-15(11-22-18)12-24-10-9-21-13-24/h3-11,13H,12H2,1-2H3
• InChIKey: XHZZRQOMVBQLRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-8-methoxy-2-methylquinoline
• IUPAC传统名: 5-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-8-methoxy-2-methylquinoline
• 别名: 5-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-8-methoxy-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1902816
• LogD (pH = 7.4): 2.6857605
• Log P: 2.7496817
• 摩尔折射率: 96.1054 cm^3
• 极化性: 39.52705 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 1.85
• LOG S: -3.19
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4