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

• ChemBase编号: 444533
• 分子式: C17H23F3N6O2
• 平均质量: 400.3987296
• 单一同位素质量: 400.18345867
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)CN2C(=O)NCC2)CC1
• Canonical SMILES: CC(c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CN1CCNC1=O)C
• InChI: InChI=1S/C17H23F3N6O2/c1-11(2)12-9-13(17(18,19)20)23-15(22-12)25-7-5-24(6-8-25)14(27)10-26-4-3-21-16(26)28/h9,11H,3-8,10H2,1-2H3,(H,21,28)
• InChIKey: PLJXQHBQZMWAFV-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)imidazolidin-2-one
• IUPAC传统名: 1-(2-{4-[4-isopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethyl)imidazolidin-2-one
• 别名: 1-(2-{4-[4-isopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.484086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.385058
• LogD (pH = 7.4): 1.3861544
• Log P: 1.3861687
• 摩尔折射率: 96.1174 cm^3
• 极化性: 35.117626 Å^3
• 极化表面积: 81.67 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: 1
• Log P: 2.35
• LOG S: -4.13
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5