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

• ChemBase编号: 477728
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C20H23N7/c1-12-5-4-6-15-17(12)24-18(23-15)14-7-9-27(10-8-14)20-16-13(2)25-26(3)19(16)21-11-22-20/h4-6,11,14H,7-10H2,1-3H3,(H,23,24)
• InChIKey: FCEVJWNJGSXMDM-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-4-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 1,3-dimethyl-4-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.866333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3351487
• LogD (pH = 7.4): 2.8298779
• Log P: 2.8902535
• 摩尔折射率: 117.4282 cm^3
• 极化性: 40.932755 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.57
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2