N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpyrimidin-2-amine

• ChemBase编号: 627779
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(noc1CNc1nc(ccn1)C)C1CCCCC1
• Canonical SMILES: Cc1ccnc(n1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C14H19N5O/c1-10-7-8-15-14(17-10)16-9-12-18-13(19-20-12)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H,15,16,17)
• InChIKey: FNDVQSFVATVOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpyrimidin-2-amine
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpyrimidin-2-amine
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.295776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.561577
• LogD (pH = 7.4): 2.5842516
• Log P: 2.58455
• 摩尔折射率: 77.8359 cm^3
• 极化性: 28.2546 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.27
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4