1-(2-oxo-2-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 681944
• 分子式: C18H24F3N5O2
• 平均质量: 399.4106696
• 单一同位素质量: 399.18820969
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)CN2C(=O)CCC2)CC1
• Canonical SMILES: CC(c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C18H24F3N5O2/c1-12(2)13-10-14(18(19,20)21)23-17(22-13)25-8-6-24(7-9-25)16(28)11-26-5-3-4-15(26)27/h10,12H,3-9,11H2,1-2H3
• InChIKey: YLQCNHTYHVOVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-[4-isopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{4-[4-isopropyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.45337
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8934555
• LogD (pH = 7.4): 1.8945521
• Log P: 1.8945662
• 摩尔折射率: 97.4083 cm^3
• 极化性: 35.755157 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.99
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5