N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 374281
• 分子式: C13H16N6S
• 平均质量: 288.37134
• 单一同位素质量: 288.11571554
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(CNc2nc3c(s2)c(nn3C)C)nc(c1)C
• InChI: InChI=1S/C13H16N6S/c1-7-5-8(2)16-10(15-7)6-14-13-17-12-11(20-13)9(3)18-19(12)4/h5H,6H2,1-4H3,(H,14,17)
• InChIKey: LRPWBTISAUHGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.683587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5820729
• LogD (pH = 7.4): 1.5825822
• Log P: 1.5825909
• 摩尔折射率: 90.4634 cm^3
• 极化性: 29.617918 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.98
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3