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

• ChemBase编号: 588526
• 分子式: C16H15F3N6O
• 平均质量: 364.3251096
• 单一同位素质量: 364.12594379
• SMILES: n1c(onc1c1ccncc1)C(Nc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H15F3N6O/c1-10(14-24-13(25-26-14)11-3-7-20-8-4-11)22-15-21-9-5-12(23-15)2-6-16(17,18)19/h3-5,7-10H,2,6H2,1H3,(H,21,22,23)
• InChIKey: VRTPZSZIZPDKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[1-(3-pyridin-4-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: 12.733811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8953571
• LogD (pH = 7.4): 2.9079123
• Log P: 2.908077
• 摩尔折射率: 99.7686 cm^3
• 极化性: 32.254787 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: 2.54
• LOG S: -4.03
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6