N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 646478
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1nc(on1)C1CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C14H18N6OS/c1-8-11-12(20(2)18-8)17-14(22-11)15-7-6-10-16-13(21-19-10)9-4-3-5-9/h9H,3-7H2,1-2H3,(H,15,17)
• InChIKey: ATHUJPJDDTXNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.840748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4657168
• LogD (pH = 7.4): 2.4662619
• Log P: 2.4662688
• 摩尔折射率: 96.3725 cm^3
• 极化性: 31.368647 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.2
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5