2-methyl-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]phenol

• ChemBase编号: 621306
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: n1c(cc(nc1C)C(C)C)c1cc(c(cc1)O)C
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)c1ccc(c(c1)C)O
• InChI: InChI=1S/C15H18N2O/c1-9(2)13-8-14(17-11(4)16-13)12-5-6-15(18)10(3)7-12/h5-9,18H,1-4H3
• InChIKey: HGVSZCGOHCRVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]phenol
• IUPAC传统名: 4-(6-isopropyl-2-methylpyrimidin-4-yl)-2-methylphenol
• 别名: 4-(6-isopropyl-2-methylpyrimidin-4-yl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.89569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.19973
• LogD (pH = 7.4): 4.2040534
• Log P: 4.205506
• 摩尔折射率: 72.9259 cm^3
• 极化性: 29.10545 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: 2.88
• LOG S: -2.85
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 2