N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 457177
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)CC(=O)Nc1ccc(cc1)C)(F)(F)F
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c1-11-3-5-13(6-4-11)24-17(27)10-16(26)22-8-7-15-23-12(2)9-14(25-15)18(19,20)21/h3-6,9H,7-8,10H2,1-2H3,(H,22,26)(H,24,27)
• InChIKey: PCWIOWITEFAXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-N'-(4-methylphenyl)propanediamide
• 别名: N-(4-methylphenyl)-N'-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}malonamide

理论计算性质

JChem

• Acid pKa: 13.088788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0019255
• LogD (pH = 7.4): 3.0019424
• Log P: 3.0019436
• 摩尔折射率: 94.7054 cm^3
• 极化性: 34.438034 Å^3
• 极化表面积: 83.98 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: 1.8
• LOG S: -3.51
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6