2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 832954
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: C(=O)(c1c(c2c(c(nc(n2)C)O)Cl)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: Cc1nc(O)c(c(n1)c1ccccc1C(=O)N(C(C)C)C(C)C)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-10(2)22(11(3)4)18(24)14-9-7-6-8-13(14)16-15(19)17(23)21-12(5)20-16/h6-11H,1-5H3,(H,20,21,23)
• InChIKey: OUMPSHXTYBPEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-N,N-diisopropylbenzamide
• 别名: 2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-N,N-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 10.705655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2793016
• LogD (pH = 7.4): 4.279097
• Log P: 4.2793064
• 摩尔折射率: 96.4167 cm^3
• 极化性: 37.663345 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.93
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4