3-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)-N-(2,4,6-trimethylphenyl)propanamide

• ChemBase编号: 819223
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: C(c1nc(nc(c1)C)CNCCC(=O)Nc1c(cc(cc1C)C)C)(F)(F)F
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CCNCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c1-11-7-12(2)18(13(3)8-11)26-17(27)5-6-23-10-16-24-14(4)9-15(25-16)19(20,21)22/h7-9,23H,5-6,10H2,1-4H3,(H,26,27)
• InChIKey: STCCWWGSRXFHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)-N-(2,4,6-trimethylphenyl)propanamide
• IUPAC传统名: 3-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)-N-(2,4,6-trimethylphenyl)propanamide
• 别名: N-mesityl-3-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 14.865934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9663675
• LogD (pH = 7.4): 4.125632
• Log P: 4.2078323
• 摩尔折射率: 99.8591 cm^3
• 极化性: 36.32565 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 2.0
• LOG S: -3.68
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6