N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 846811
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(cc(nc1C)CNC(=O)c1ccc(cc1)CCC(O)(C)C)O
• Canonical SMILES: Oc1cc(CNC(=O)c2ccc(cc2)CCC(O)(C)C)nc(n1)C
• InChI: InChI=1S/C18H23N3O3/c1-12-20-15(10-16(22)21-12)11-19-17(23)14-6-4-13(5-7-14)8-9-18(2,3)24/h4-7,10,24H,8-9,11H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: OROAPZVRPRKOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.958665
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2989933
• LogD (pH = 7.4): 2.2989888
• Log P: 2.2990005
• 摩尔折射率: 92.9355 cm^3
• 极化性: 34.936737 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.13
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6