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

• ChemBase编号: 775598
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN(C)C)cc1)C(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F)C
• InChI: InChI=1S/C15H16F3N3O/c1-9-12(15(16,17)18)19-13(20-14(9)22)11-6-4-10(5-7-11)8-21(2)3/h4-7H,8H2,1-3H3,(H,19,20,22)
• InChIKey: DVDKXVXGBQCBII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.100044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53480834
• LogD (pH = 7.4): 1.1218274
• Log P: 1.5408292
• 摩尔折射率: 79.4406 cm^3
• 极化性: 28.622887 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.31
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3