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

• ChemBase编号: 498925
• 分子式: C20H18F3N3O
• 平均质量: 373.3716296
• 单一同位素质量: 373.14019687
• SMILES: n1c(cc(=O)[nH]c1c1cc(CN(Cc2ccccc2)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O/c1-26(12-14-6-3-2-4-7-14)13-15-8-5-9-16(10-15)19-24-17(20(21,22)23)11-18(27)25-19/h2-11H,12-13H2,1H3,(H,24,25,27)
• InChIKey: YXPLVPGFJXGMBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.07139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92938757
• LogD (pH = 7.4): 2.6320179
• Log P: 3.0333328
• 摩尔折射率: 99.6961 cm^3
• 极化性: 36.27895 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.85
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5