[2-(isoquinolin-5-yl)-7-methylquinolin-3-yl]methanol

• ChemBase编号: 707440
• 分子式: C20H16N2O
• 平均质量: 300.35384
• 单一同位素质量: 300.12626314
• SMILES: n1c(c2c3c(cncc3)ccc2)c(cc2c1cc(cc2)C)CO
• Canonical SMILES: OCc1cc2ccc(cc2nc1c1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H16N2O/c1-13-5-6-14-10-16(12-23)20(22-19(14)9-13)18-4-2-3-15-11-21-8-7-17(15)18/h2-11,23H,12H2,1H3
• InChIKey: KJLRHDBDVBDTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(isoquinolin-5-yl)-7-methylquinolin-3-yl]methanol
• IUPAC传统名: [2-(isoquinolin-5-yl)-7-methylquinolin-3-yl]methanol
• 别名: (2-isoquinolin-5-yl-7-methylquinolin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.999022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6094081
• LogD (pH = 7.4): 3.6808505
• Log P: 3.681852
• 摩尔折射率: 90.8939 cm^3
• 极化性: 38.993958 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.99
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 2