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

• ChemBase编号: 495395
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(nc(nc1N1CCN(Cc3ncccc3)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCN(CC2)Cc2ccccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N7/c1-3-6-17-22-18-16(13-21-24(18)2)19(23-17)26-11-9-25(10-12-26)14-15-7-4-5-8-20-15/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3
• InChIKey: BZYPYMJGQVYYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-methyl-6-propyl-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-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): 1.7398313
• LogD (pH = 7.4): 2.6796968
• Log P: 2.723162
• 摩尔折射率: 114.484 cm^3
• 极化性: 39.234966 Å^3
• 极化表面积: 62.97 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: 0.38
• LOG S: -1.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5