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

• ChemBase编号: 500192
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: c1(nc([nH]c(=O)c1C)c1c(CN(Cc2cocc2)C)cccc1)C(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1c1nc(c(c(=O)[nH]1)C)C(F)(F)F)Cc1cocc1
• InChI: InChI=1S/C19H18F3N3O2/c1-12-16(19(20,21)22)23-17(24-18(12)26)15-6-4-3-5-14(15)10-25(2)9-13-7-8-27-11-13/h3-8,11H,9-10H2,1-2H3,(H,23,24,26)
• InChIKey: CHECTKLNPFLETJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.36551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0243242
• LogD (pH = 7.4): 2.7099142
• Log P: 2.9335845
• 摩尔折射率: 96.5666 cm^3
• 极化性: 35.083305 Å^3
• 极化表面积: 57.84 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: 2.8
• LOG S: -4.35
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5