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

• ChemBase编号: 325843
• 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)CCNC(=O)C(c1cc(ccc1)C)N(C)C)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)C(c2cccc(c2)C)N(C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c1-12-6-5-7-14(10-12)17(26(3)4)18(27)23-9-8-16-24-13(2)11-15(25-16)19(20,21)22/h5-7,10-11,17H,8-9H2,1-4H3,(H,23,27)
• InChIKey: AZMORCJBAIFREC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.665234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6109117
• LogD (pH = 7.4): 3.1886
• Log P: 3.4702444
• 摩尔折射率: 97.8709 cm^3
• 极化性: 36.477547 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.93
• LOG S: -4.48
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7