5-cyclobutyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 399462
• 分子式: C13H13N7O2
• 平均质量: 299.28802
• 单一同位素质量: 299.11307269
• SMILES: c1(nc(on1)CNc1oc(nn1)C1CCC1)c1ncccn1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C13H13N7O2/c1-3-8(4-1)12-18-19-13(21-12)16-7-9-17-11(20-22-9)10-14-5-2-6-15-10/h2,5-6,8H,1,3-4,7H2,(H,16,19)
• InChIKey: KNCMLLBAFJXLPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.433905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3199
• LogD (pH = 7.4): 1.283362
• Log P: 1.3203887
• 摩尔折射率: 99.9976 cm^3
• 极化性: 27.687439 Å^3
• 极化表面积: 115.65 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: 8
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.58
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 5