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

• ChemBase编号: 504717
• 分子式: C19H20F3N5O
• 平均质量: 391.3902096
• 单一同位素质量: 391.16199495
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN(Cc2c([nH]nc2C)C)C)cc1)C(F)(F)F
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5O/c1-11-15(12(2)26-25-11)10-27(3)9-13-4-6-14(7-5-13)18-23-16(19(20,21)22)8-17(28)24-18/h4-8H,9-10H2,1-3H3,(H,25,26)(H,23,24,28)
• InChIKey: UTQVJRVNJWBIQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.413587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08853422
• LogD (pH = 7.4): 1.789323
• Log P: 2.0376098
• 摩尔折射率: 103.1247 cm^3
• 极化性: 36.704144 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 1.97
• LOG S: -3.73
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5