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

• ChemBase编号: 522374
• 分子式: C12H16N6S
• 平均质量: 276.36064
• 单一同位素质量: 276.11571554
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)C(Nc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C12H16N6S/c1-6-5-13-10(14-6)8(3)15-12-16-11-9(19-12)7(2)17-18(11)4/h5,8H,1-4H3,(H,13,14)(H,15,16)
• InChIKey: FIHFZYLSMVQXPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.365555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63485974
• LogD (pH = 7.4): 1.2033896
• Log P: 1.2200469
• 摩尔折射率: 86.4726 cm^3
• 极化性: 28.304628 Å^3
• 极化表面积: 71.42 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.52
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3