N-(1H-imidazol-2-ylmethyl)-N,1,3-trimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 859426
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c12c(c(nc(n1)c1ncccc1)N(Cc1ncc[nH]1)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1ccccn1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H18N8/c1-11-14-16(24(2)10-13-19-8-9-20-13)21-15(12-6-4-5-7-18-12)22-17(14)25(3)23-11/h4-9H,10H2,1-3H3,(H,19,20)
• InChIKey: LEZXPYMKZDLRQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.608426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.448086
• LogD (pH = 7.4): 2.083845
• Log P: 2.1091406
• 摩尔折射率: 117.0162 cm^3
• 极化性: 36.328617 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.99
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4