1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 364540
• 分子式: C12H16F3N5O
• 平均质量: 303.2835496
• 单一同位素质量: 303.13069482
• SMILES: C1(=O)N(CCNc2nc(ccn2)CCC(F)(F)F)CCN1
• Canonical SMILES: O=C1NCCN1CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H16F3N5O/c13-12(14,15)3-1-9-2-4-16-10(19-9)17-5-7-20-8-6-18-11(20)21/h2,4H,1,3,5-8H2,(H,18,21)(H,16,17,19)
• InChIKey: GHFPTBVNPCPHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.421765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6166499
• LogD (pH = 7.4): 0.631882
• Log P: 0.63208026
• 摩尔折射率: 71.3595 cm^3
• 极化性: 25.451204 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.2
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6