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

• ChemBase编号: 488417
• 分子式: C16H17N9
• 平均质量: 335.36648
• 单一同位素质量: 335.16069159
• SMILES: c12c(c(nc(n1)c1cnccc1)NCc1nc([nH]n1)C)c(nn2C)C
• Canonical SMILES: Cc1[nH]nc(n1)CNc1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C16H17N9/c1-9-13-15(18-8-12-19-10(2)22-23-12)20-14(11-5-4-6-17-7-11)21-16(13)25(3)24-9/h4-7H,8H2,1-3H3,(H,18,20,21)(H,19,22,23)
• InChIKey: SONSGJLZCBOCLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045485
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4047496
• LogD (pH = 7.4): 1.4039302
• Log P: 1.4134784
• 摩尔折射率: 117.6845 cm^3
• 极化性: 35.360806 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.6
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 4