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

• ChemBase编号: 349659
• 分子式: C10H12F3N5O
• 平均质量: 275.2303896
• 单一同位素质量: 275.09939469
• SMILES: C1(=O)N(CCNc2nc(C(F)(F)F)ccn2)CCN1
• Canonical SMILES: O=C1NCCN1CCNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C10H12F3N5O/c11-10(12,13)7-1-2-14-8(17-7)15-3-5-18-6-4-16-9(18)19/h1-2H,3-6H2,(H,16,19)(H,14,15,17)
• InChIKey: PQLNPIHWVAWDPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4283798
• LogD (pH = 7.4): 0.42911425
• Log P: 0.42914286
• 摩尔折射率: 62.3585 cm^3
• 极化性: 21.92664 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.66
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5