4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-methylphenol

• ChemBase编号: 749776
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(nc(c2cc(c(cc2)O)C)cc(n1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)c1ccc(c(c1)C)O
• InChI: InChI=1S/C14H17N3O/c1-9-7-11(5-6-13(9)18)12-8-10(2)15-14(16-12)17(3)4/h5-8,18H,1-4H3
• InChIKey: WHTYMXWLMFBCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-methylphenol
• IUPAC传统名: 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-methylphenol
• 别名: 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.889778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1516163
• LogD (pH = 7.4): 3.208671
• Log P: 3.2108672
• 摩尔折射率: 73.4747 cm^3
• 极化性: 28.458395 Å^3
• 极化表面积: 49.25 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: 3.12
• LOG S: -3.06
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2