N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 412888
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c12c(c(nc(n1)CCC)NCCCc1nc3c([nH]1)cccc3)cnn2C
• Canonical SMILES: CCCc1nc(NCCCc2nc3c([nH]2)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N7/c1-3-7-16-24-18(13-12-21-26(2)19(13)25-16)20-11-6-10-17-22-14-8-4-5-9-15(14)23-17/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,22,23)(H,20,24,25)
• InChIKey: VLZJQLOTEZCDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.542934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.593158
• LogD (pH = 7.4): 3.2587478
• Log P: 3.2826352
• 摩尔折射率: 114.5701 cm^3
• 极化性: 39.9027 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -6.13
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7