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

• ChemBase编号: 667187
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c12c(c(nc(n1)C)NCc1nc(sc1)Cc1ccccc1)cnn2C
• Canonical SMILES: Cc1nc(NCc2csc(n2)Cc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H18N6S/c1-12-21-17(15-10-20-24(2)18(15)22-12)19-9-14-11-25-16(23-14)8-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,21,22)
• InChIKey: AFKBZYHFTBEULB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.68963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8167038
• LogD (pH = 7.4): 3.0097692
• Log P: 3.0128827
• 摩尔折射率: 111.4991 cm^3
• 极化性: 37.41465 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.81
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5