N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 355734
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(noc1CNc1c(c(ncn1)C)C)C1CCCCC1
• Canonical SMILES: Cc1c(NCc2onc(n2)C2CCCCC2)ncnc1C
• InChI: InChI=1S/C15H21N5O/c1-10-11(2)17-9-18-14(10)16-8-13-19-15(20-21-13)12-6-4-3-5-7-12/h9,12H,3-8H2,1-2H3,(H,16,17,18)
• InChIKey: NSXPAQYKMZXQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidin-4-amine
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.915398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5403187
• LogD (pH = 7.4): 3.0314941
• Log P: 3.0435731
• 摩尔折射率: 83.2446 cm^3
• 极化性: 30.010868 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: 2.78
• LOG S: -3.53
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4