N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 733707
• 分子式: C14H10F3N5O
• 平均质量: 321.2573096
• 单一同位素质量: 321.08374463
• SMILES: n1c(cc(o1)CNc1nc(C(F)(F)F)ccn1)c1ncccc1
• Canonical SMILES: FC(c1ccnc(n1)NCc1onc(c1)c1ccccn1)(F)F
• InChI: InChI=1S/C14H10F3N5O/c15-14(16,17)12-4-6-19-13(21-12)20-8-9-7-11(22-23-9)10-3-1-2-5-18-10/h1-7H,8H2,(H,19,20,21)
• InChIKey: POADPJIQSDCBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.481976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6745923
• LogD (pH = 7.4): 2.6752627
• Log P: 2.6752717
• 摩尔折射率: 76.6312 cm^3
• 极化性: 28.295486 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.9
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5