2-[(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 849106
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cn1nc(c2c1ncnc2N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H23N7/c1-13-18-19(26(2)25-13)21-12-22-20(18)27-9-5-6-14(11-27)10-17-23-15-7-3-4-8-16(15)24-17/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,23,24)
• InChIKey: YCJHMPWAEOZFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• 别名: 4-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.517334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2036391
• LogD (pH = 7.4): 2.5933433
• Log P: 2.6433873
• 摩尔折射率: 116.8851 cm^3
• 极化性: 41.011948 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.53
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3