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

• ChemBase编号: 626902
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(noc1CNC(=O)Cc1c(nc(nc1C)N)C)C1CCCCC1
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C17H24N6O2/c1-10-13(11(2)21-17(18)20-10)8-14(24)19-9-15-22-16(23-25-15)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,19,24)(H2,18,20,21)
• InChIKey: VCTDEZLPGXULFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.399659
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.366728
• LogD (pH = 7.4): 1.5350498
• Log P: 1.5376993
• 摩尔折射率: 94.9605 cm^3
• 极化性: 34.94185 Å^3
• 极化表面积: 119.82 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: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.45
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 5