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

• ChemBase编号: 708946
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: o1c(nnc1NCc1ncc(nc1)C)C(C)(C)C
• Canonical SMILES: Cc1cnc(cn1)CNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C12H17N5O/c1-8-5-14-9(6-13-8)7-15-11-17-16-10(18-11)12(2,3)4/h5-6H,7H2,1-4H3,(H,15,17)
• InChIKey: QFIJFOAOUCMVPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6694145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5362423
• LogD (pH = 7.4): 0.5340721
• Log P: 0.53628516
• 摩尔折射率: 69.1619 cm^3
• 极化性: 25.30136 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: 0.56
• LOG S: -1.85
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4