4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 820182
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(N(Cc1ncncc1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1ccncn1
• InChI: InChI=1S/C18H23N3O2/c1-18(2,23)10-8-14-4-6-15(7-5-14)17(22)21(3)12-16-9-11-19-13-20-16/h4-7,9,11,13,23H,8,10,12H2,1-3H3
• InChIKey: LSZGLKSYGKPQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4-pyrimidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8166816
• LogD (pH = 7.4): 1.8167044
• Log P: 1.8167046
• 摩尔折射率: 90.9134 cm^3
• 极化性: 34.392975 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.81
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6