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

• ChemBase编号: 614361
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN(Cc2cnccc2)C)cc1)C(F)(F)F
• Canonical SMILES: CN(Cc1cccnc1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O/c1-26(12-14-3-2-8-23-10-14)11-13-4-6-15(7-5-13)18-24-16(19(20,21)22)9-17(27)25-18/h2-10H,11-12H2,1H3,(H,24,25,27)
• InChIKey: OTZLWLVRAWFEET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.424537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20415409
• LogD (pH = 7.4): 1.9104314
• Log P: 2.1697056
• 摩尔折射率: 97.5392 cm^3
• 极化性: 35.42832 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5