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

• ChemBase编号: 482321
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: o1c(nnc1NCc1nc(cc(n1)C)C)C(C)(C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C13H19N5O/c1-8-6-9(2)16-10(15-8)7-14-12-18-17-11(19-12)13(3,4)5/h6H,7H2,1-5H3,(H,14,18)
• InChIKey: MOURDBYQTURXSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.800027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7866266
• LogD (pH = 7.4): 1.7704881
• Log P: 1.7868423
• 摩尔折射率: 74.7644 cm^3
• 极化性: 27.061884 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: 1.61
• LOG S: -2.42
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4