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

• ChemBase编号: 566152
• 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)NCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CNc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C12H16N6S/c1-6-9(7(2)16-15-6)5-13-12-14-11-10(19-12)8(3)17-18(11)4/h5H2,1-4H3,(H,13,14)(H,15,16)
• InChIKey: QFNAUTDEVGMFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1969934
• LogD (pH = 7.4): 1.2002892
• Log P: 1.2003316
• 摩尔折射率: 88.534 cm^3
• 极化性: 28.2168 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: 1.96
• LOG S: -2.89
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3