3-(4-cyclobutyl-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 508566
• 分子式: C15H16N2O
• 平均质量: 240.30034
• 单一同位素质量: 240.12626314
• SMILES: c1(nc(cc(n1)C)C1CCC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nc(cc(n1)C)C1CCC1
• InChI: InChI=1S/C15H16N2O/c1-10-8-14(11-4-2-5-11)17-15(16-10)12-6-3-7-13(18)9-12/h3,6-9,11,18H,2,4-5H2,1H3
• InChIKey: HEJMPSFVDTVPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)phenol
• 别名: 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.410021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6537914
• LogD (pH = 7.4): 3.6512773
• Log P: 3.6555037
• 摩尔折射率: 81.2975 cm^3
• 极化性: 27.75297 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: 3.82
• LOG S: -3.64
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 2