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

• ChemBase编号: 566489
• 分子式: C14H18F3N5O
• 平均质量: 329.3208296
• 单一同位素质量: 329.14634488
• SMILES: n1c(onc1C(C)C)C(Nc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CC(c1onc(n1)C(C)C)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3N5O/c1-8(2)11-21-12(23-22-11)9(3)19-13-18-7-5-10(20-13)4-6-14(15,16)17/h5,7-9H,4,6H2,1-3H3,(H,18,19,20)
• InChIKey: AKEADXDCAFOHKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.734346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4719636
• LogD (pH = 7.4): 3.4839783
• Log P: 3.484136
• 摩尔折射率: 80.3402 cm^3
• 极化性: 28.407454 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.46
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6