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

• ChemBase编号: 316438
• 分子式: C21H20F3N3O
• 平均质量: 387.3982096
• 单一同位素质量: 387.15584694
• SMILES: c1(nc(cc(=O)[nH]1)C(F)(F)F)c1c(CN(CCc2ccccc2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc(cc(=O)[nH]1)C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C21H20F3N3O/c1-27(12-11-15-7-3-2-4-8-15)14-16-9-5-6-10-17(16)20-25-18(21(22,23)24)13-19(28)26-20/h2-10,13H,11-12,14H2,1H3,(H,25,26,28)
• InChIKey: KDDJSAMBQSJMES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.09433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8703204
• LogD (pH = 7.4): 2.3699994
• Log P: 3.1034017
• 摩尔折射率: 104.4511 cm^3
• 极化性: 38.037544 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: 3.46
• LOG S: -4.98
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6