2-[3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)phenyl]-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 708268
• 分子式: C20H22F3N5O
• 平均质量: 405.4167896
• 单一同位素质量: 405.17764501
• SMILES: c1(nc([nH]c(=O)c1C)c1cc(CN(Cc2n(ccn2)CC)C)ccc1)C(F)(F)F
• Canonical SMILES: CCn1ccnc1CN(Cc1cccc(c1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F)C
• InChI: InChI=1S/C20H22F3N5O/c1-4-28-9-8-24-16(28)12-27(3)11-14-6-5-7-15(10-14)18-25-17(20(21,22)23)13(2)19(29)26-18/h5-10H,4,11-12H2,1-3H3,(H,25,26,29)
• InChIKey: NPWFUIILHFZDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)phenyl]-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[3-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)phenyl]-5-methyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)pyrimidin-4

理论计算性质

JChem

• Acid pKa: 8.22207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6156023
• LogD (pH = 7.4): 2.6086457
• Log P: 2.5443487
• 摩尔折射率: 105.9803 cm^3
• 极化性: 38.607235 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6