1-(3-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 599346
• 分子式: C12H15F3N4O
• 平均质量: 288.2689096
• 单一同位素质量: 288.11979578
• SMILES: C(c1nc(ncc1)NCCCN1C(=O)CCC1)(F)(F)F
• Canonical SMILES: O=C1CCCN1CCCNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N4O/c13-12(14,15)9-4-6-17-11(18-9)16-5-2-8-19-7-1-3-10(19)20/h4,6H,1-3,5,7-8H2,(H,16,17,18)
• InChIKey: KYHJWZQPONUYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one
• 别名: 1-(3-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.410692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99671507
• LogD (pH = 7.4): 0.9974901
• Log P: 0.9975
• 摩尔折射率: 68.5148 cm^3
• 极化性: 24.336788 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: 0.7
• LOG S: -2.53
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6