N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-pentanamidobenzamide

• ChemBase编号: 400387
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: C(c1nc(nc(c1)C)CNC(=O)c1cc(NC(=O)CCCC)ccc1)(F)(F)F
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-3-4-8-17(27)25-14-7-5-6-13(10-14)18(28)23-11-16-24-12(2)9-15(26-16)19(20,21)22/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,23,28)(H,25,27)
• InChIKey: ABORUPIXSBPKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-pentanamidobenzamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-pentanamidobenzamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(pentanoylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.7187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5379243
• LogD (pH = 7.4): 3.5379312
• Log P: 3.5379314
• 摩尔折射率: 99.7058 cm^3
• 极化性: 36.12186 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.4
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7