5-methyl-2-(2-{[methyl(3-methylbutyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 569778
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: c1(nc([nH]c(=O)c1C)c1c(CN(CCC(C)C)C)cccc1)C(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1c1nc(c(c(=O)[nH]1)C)C(F)(F)F)CCC(C)C
• InChI: InChI=1S/C19H24F3N3O/c1-12(2)9-10-25(4)11-14-7-5-6-8-15(14)17-23-16(19(20,21)22)13(3)18(26)24-17/h5-8,12H,9-11H2,1-4H3,(H,23,24,26)
• InChIKey: UGODATRATNHSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(2-{[methyl(3-methylbutyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-methyl-2-(2-{[methyl(3-methylbutyl)amino]methyl}phenyl)-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 5-methyl-2-(2-{[methyl(3-methylbutyl)amino]methyl}phenyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.053984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86408836
• LogD (pH = 7.4): 2.3575668
• Log P: 3.0711205
• 摩尔折射率: 97.8628 cm^3
• 极化性: 35.914692 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.16
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6