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

• ChemBase编号: 363825
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(nc(cc1O)O)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Oc1cc(O)nc(n1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H23N3O4/c1-18(2,25)8-6-12-4-3-5-13(10-12)17(24)19-9-7-14-20-15(22)11-16(23)21-14/h3-5,10-11,25H,6-9H2,1-2H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: SJWVXIJUHMVPJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.491139
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.6359768
• LogD (pH = 7.4): 2.6359432
• Log P: 2.6359775
• 摩尔折射率: 95.3378 cm^3
• 极化性: 35.645977 Å^3
• 极化表面积: 115.57 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: 6
• 质子供体: 4
• Log P: -0.31
• LOG S: -2.76
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 7