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

• ChemBase编号: 785551
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12c(c(nc(n1)c1cnccc1)N(Cc1n(ccn1)CC)C)c(nn2C)C
• Canonical SMILES: CCn1ccnc1CN(c1nc(nc2c1c(C)nn2C)c1cccnc1)C
• InChI: InChI=1S/C19H22N8/c1-5-27-10-9-21-15(27)12-25(3)18-16-13(2)24-26(4)19(16)23-17(22-18)14-7-6-8-20-11-14/h6-11H,5,12H2,1-4H3
• InChIKey: WXAZDNZETDKNNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7357707
• LogD (pH = 7.4): 2.2901604
• Log P: 2.3073983
• 摩尔折射率: 127.0335 cm^3
• 极化性: 39.923477 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.86
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5