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

• ChemBase编号: 567582
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12c(N3CC(c4c(c(OC)ccc4)OC)CC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCC(C2)c2cccc(c2OC)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H27N5O2/c1-5-7-18-23-20-16(12-22-25(20)2)21(24-18)26-11-10-14(13-26)15-8-6-9-17(27-3)19(15)28-4/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3
• InChIKey: IOXLZIIXHJOKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxyphenyl)-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine
• IUPAC传统名: 3-(2,3-dimethoxyphenyl)-1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine
• 别名: 4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• LogD (pH = 7.4): 3.7641737
• Log P: 3.765589
• 摩尔折射率: 121.5344 cm^3
• 极化性: 41.72704 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.665583

Provided by Chembridge

• Log P: 2.24
• LOG S: -5.91
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0