[2-(4-cyclobutyl-6-methylpyrimidin-2-yl)phenyl]methanol

• ChemBase编号: 820691
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c1(nc(cc(n1)C)C1CCC1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1nc(cc(n1)C)C1CCC1
• InChI: InChI=1S/C16H18N2O/c1-11-9-15(12-6-4-7-12)18-16(17-11)14-8-3-2-5-13(14)10-19/h2-3,5,8-9,12,19H,4,6-7,10H2,1H3
• InChIKey: QZOZLFPXIOZLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-cyclobutyl-6-methylpyrimidin-2-yl)phenyl]methanol
• IUPAC传统名: [2-(4-cyclobutyl-6-methylpyrimidin-2-yl)phenyl]methanol
• 别名: [2-(4-cyclobutyl-6-methylpyrimidin-2-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.032227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.173291
• LogD (pH = 7.4): 3.1741123
• Log P: 3.1741228
• 摩尔折射率: 86.1325 cm^3
• 极化性: 29.608463 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.6
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 3