N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 597320
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-13-15(2)23-18(22-14)10-12-21-19(24)17-7-5-16(6-8-17)9-11-20(3,4)25/h5-8,13,25H,9-12H2,1-4H3,(H,21,24)
• InChIKey: LWTSQBLLHVKGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.978904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.342824
• LogD (pH = 7.4): 2.3435745
• Log P: 2.3435843
• 摩尔折射率: 99.932 cm^3
• 极化性: 37.922035 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.55
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7