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

• ChemBase编号: 318563
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: c12nc(nc(c1cnn2C)NCc1sc(nc1C)C)C(C)(C)C
• Canonical SMILES: Cc1nc(c(s1)CNc1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C16H22N6S/c1-9-12(23-10(2)19-9)8-17-13-11-7-18-22(6)14(11)21-15(20-13)16(3,4)5/h7H,8H2,1-6H3,(H,17,20,21)
• InChIKey: MFQPDNIXMVJJRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.019941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1958025
• LogD (pH = 7.4): 3.1975033
• Log P: 3.197525
• 摩尔折射率: 105.3774 cm^3
• 极化性: 35.112404 Å^3
• 极化表面积: 68.52 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: 2.41
• LOG S: -3.67
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4