N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 508724
• 分子式: C16H15F3N6O
• 平均质量: 364.3251096
• 单一同位素质量: 364.12594379
• SMILES: n1c(noc1C(Nc1nc(ccn1)CCC(F)(F)F)C)c1ncccc1
• Canonical SMILES: CC(c1onc(n1)c1ccccn1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H15F3N6O/c1-10(14-24-13(25-26-14)12-4-2-3-8-20-12)22-15-21-9-6-11(23-15)5-7-16(17,18)19/h2-4,6,8-10H,5,7H2,1H3,(H,21,22,23)
• InChIKey: YMGZTKKASLUFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.733771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2830179
• LogD (pH = 7.4): 3.2950323
• Log P: 3.29519
• 摩尔折射率: 99.3966 cm^3
• 极化性: 32.263615 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.83
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6