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

• ChemBase编号: 640000
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: o1c(nnc1NCc1nc(sc1)c1ncccn1)C1CCC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C14H14N6OS/c1-3-9(4-1)12-19-20-14(21-12)17-7-10-8-22-13(18-10)11-15-5-2-6-16-11/h2,5-6,8-9H,1,3-4,7H2,(H,17,20)
• InChIKey: QDOGVNUIYONUEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.727621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7678837
• LogD (pH = 7.4): 1.765942
• Log P: 1.7679088
• 摩尔折射率: 104.4312 cm^3
• 极化性: 30.281681 Å^3
• 极化表面积: 89.62 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: 1
• Log P: 1.14
• LOG S: -2.46
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5