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

• ChemBase编号: 745270
• 分子式: C12H17N7S
• 平均质量: 291.37528
• 单一同位素质量: 291.12661458
• SMILES: c12c(c(nn2C)C)sc(n1)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nc(n(n1)CCNc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C12H17N7S/c1-7-10-11(18(4)16-7)15-12(20-10)13-5-6-19-9(3)14-8(2)17-19/h5-6H2,1-4H3,(H,13,15)
• InChIKey: LZSPPFJZSRFDQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1285998
• LogD (pH = 7.4): 1.1300572
• Log P: 1.1300758
• 摩尔折射率: 101.7244 cm^3
• 极化性: 29.126646 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.09
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4