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

• ChemBase编号: 434219
• 分子式: C11H14N6OS
• 平均质量: 278.33346
• 单一同位素质量: 278.0949801
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1nc(no1)C)C
• Canonical SMILES: Cc1noc(n1)CN(c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C11H14N6OS/c1-6-9-10(17(4)14-6)13-11(19-9)16(3)5-8-12-7(2)15-18-8/h5H2,1-4H3
• InChIKey: DYYJQDVYSNCQBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7857515
• LogD (pH = 7.4): 1.7858425
• Log P: 1.7858436
• 摩尔折射率: 83.9077 cm^3
• 极化性: 26.673412 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.93
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3