2-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 818110
• 分子式: C20H25F3N4O2
• 平均质量: 410.4333096
• 单一同位素质量: 410.19296072
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN2CC(N(CC2)C)CCO)cc1)C(F)(F)F
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(cc1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O2/c1-13-17(20(21,22)23)24-18(25-19(13)29)15-5-3-14(4-6-15)11-27-9-8-26(2)16(12-27)7-10-28/h3-6,16,28H,7-12H2,1-2H3,(H,24,25,29)
• InChIKey: ISBNVMUXTPFXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenyl)-5-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.639416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.050291
• LogD (pH = 7.4): 0.661406
• Log P: 1.0375819
• 摩尔折射率: 106.3186 cm^3
• 极化性: 39.23362 Å^3
• 极化表面积: 68.17 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.13
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5