2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-5-fluoro-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 424266
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: n1c(N2CCC(Cc3nc(on3)C3CC3)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCC(CC1)Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C17H23FN6O/c1-23(2)15-13(18)10-19-17(21-15)24-7-5-11(6-8-24)9-14-20-16(25-22-14)12-3-4-12/h10-12H,3-9H2,1-2H3
• InChIKey: YAYOJOOPTWORHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-5-fluoro-N,N-dimethylpyrimidin-4-amine
• 别名: 2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-5-fluoro-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3341262
• LogD (pH = 7.4): 3.4679418
• Log P: 3.4699762
• 摩尔折射率: 95.5071 cm^3
• 极化性: 33.925766 Å^3
• 极化表面积: 71.18 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: 0
• Log P: 3.07
• LOG S: -5.07
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5