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

• ChemBase编号: 698196
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)C(C)(C)C
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1onc(n1)C(C)(C)C)C
• InChI: InChI=1S/C13H18N6OS/c1-7-9-10(19(5)17-7)16-12(21-9)14-6-8-15-11(18-20-8)13(2,3)4/h6H2,1-5H3,(H,14,16)
• InChIKey: ZCQUHZMRMCBYFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.294543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9150972
• LogD (pH = 7.4): 2.9155862
• Log P: 2.915598
• 摩尔折射率: 93.3753 cm^3
• 极化性: 30.325924 Å^3
• 极化表面积: 81.66 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: 2.09
• LOG S: -3.22
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4