N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 538688
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: C1(C(=O)NCCc2nc(C(F)(F)F)cc(n2)C)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2/c1-3-6-23-9-11(8-14(23)24)15(25)20-5-4-13-21-10(2)7-12(22-13)16(17,18)19/h3,7,11H,1,4-6,8-9H2,2H3,(H,20,25)
• InChIKey: FJNIRUGTFOFODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.710784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1792907
• LogD (pH = 7.4): 1.1793083
• Log P: 1.1793087
• 摩尔折射率: 84.8023 cm^3
• 极化性: 31.404697 Å^3
• 极化表面积: 75.19 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: 1.45
• LOG S: -3.04
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6