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

• ChemBase编号: 651343
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: C(c1nc(nc(c1)C)CNC(=O)C(c1cc(ccc1)C)N(C)C)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)C(c2cccc(c2)C)N(C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-11-6-5-7-13(8-11)16(25(3)4)17(26)22-10-15-23-12(2)9-14(24-15)18(19,20)21/h5-9,16H,10H2,1-4H3,(H,22,26)
• InChIKey: KOYNVQCDRIKESW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.274023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.420689
• LogD (pH = 7.4): 2.9978735
• Log P: 3.2794642
• 摩尔折射率: 93.1715 cm^3
• 极化性: 34.653324 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5