5-chloro-6-[2-(dimethylamino)phenyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 707055
• 分子式: C13H14ClN3O
• 平均质量: 263.72276
• 单一同位素质量: 263.08253976
• SMILES: c1(c(c(nc(n1)C)O)Cl)c1c(N(C)C)cccc1
• Canonical SMILES: Cc1nc(O)c(c(n1)c1ccccc1N(C)C)Cl
• InChI: InChI=1S/C13H14ClN3O/c1-8-15-12(11(14)13(18)16-8)9-6-4-5-7-10(9)17(2)3/h4-7H,1-3H3,(H,15,16,18)
• InChIKey: CBPYAGDKQFCEER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-[2-(dimethylamino)phenyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-chloro-6-[2-(dimethylamino)phenyl]-2-methylpyrimidin-4-ol
• 别名: 5-chloro-6-[2-(dimethylamino)phenyl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.72333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7047536
• LogD (pH = 7.4): 3.7120101
• Log P: 3.712307
• 摩尔折射率: 73.6387 cm^3
• 极化性: 28.596983 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: 1.83
• LOG S: -2.69
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2