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

• ChemBase编号: 832360
• 分子式: C12H16N6OS
• 平均质量: 292.36004
• 单一同位素质量: 292.11063016
• SMILES: c12nc(sc1c(nn2C)C)N(C(c1nc(no1)C)C)C
• Canonical SMILES: Cc1noc(n1)C(N(c1nc2c(s1)c(nn2C)C)C)C
• InChI: InChI=1S/C12H16N6OS/c1-6-9-10(18(5)15-6)14-12(20-9)17(4)7(2)11-13-8(3)16-19-11/h7H,1-5H3
• InChIKey: AKPNEFKRGFTGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N,1,3-trimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N,1,3-trimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-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): 2.3102505
• LogD (pH = 7.4): 2.3103383
• Log P: 2.3103395
• 摩尔折射率: 88.4016 cm^3
• 极化性: 28.498976 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: 1.17
• LOG S: -2.33
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3