3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]benzamide

• ChemBase编号: 374634
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-11-17(23)22-16(21-13)8-10-20-18(24)15-6-4-5-14(12-15)7-9-19(2,3)25/h4-6,11-12,25H,7-10H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: LVRBXGIPCOZGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.247032
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3418336
• LogD (pH = 7.4): 1.3364949
• Log P: 1.3419244
• 摩尔折射率: 98.5711 cm^3
• 极化性: 36.77484 Å^3
• 极化表面积: 90.79 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: 3
• Log P: 1.13
• LOG S: -2.67
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 7