1-(2,2-dimethylpropyl)-4-{[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 779420
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: c1(nc(cc(n1)C(C)C)NC1CC(=O)N(C1)CC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)Nc1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H25F3N4O/c1-10(2)12-7-13(23-15(22-12)17(18,19)20)21-11-6-14(25)24(8-11)9-16(3,4)5/h7,10-11H,6,8-9H2,1-5H3,(H,21,22,23)
• InChIKey: KYICFIKESPVAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-{[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-{[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-{[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.892286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.128112
• LogD (pH = 7.4): 4.12823
• Log P: 4.1282315
• 摩尔折射率: 90.9002 cm^3
• 极化性: 33.308716 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.58
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6