1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 541074
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(nc(nc1N1CCN(Cc3ncccc3C)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCN(CC2)Cc2ncccc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N7/c1-4-17-22-18-15(12-21-24(18)3)19(23-17)26-10-8-25(9-11-26)13-16-14(2)6-5-7-20-16/h5-7,12H,4,8-11,13H2,1-3H3
• InChIKey: TWERIOJRDFGGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 6-ethyl-1-methyl-4-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5910411
• LogD (pH = 7.4): 2.727287
• Log P: 2.8027296
• 摩尔折射率: 114.9242 cm^3
• 极化性: 39.158108 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 0.31
• LOG S: -1.03
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4