3,5-dimethyl-1-(1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 378673
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12c(n(nc2C)C)nc(nc1N1CC(n2nc(cc2C)C)CC1)C
• Canonical SMILES: Cc1nc(N2CCC(C2)n2nc(cc2C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H23N7/c1-10-8-11(2)24(20-10)14-6-7-23(9-14)17-15-12(3)21-22(5)16(15)18-13(4)19-17/h8,14H,6-7,9H2,1-5H3
• InChIKey: FOKFDBNWPPZNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)pyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7238766
• LogD (pH = 7.4): 1.8295816
• Log P: 1.8311019
• 摩尔折射率: 117.1642 cm^3
• 极化性: 35.101933 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.64
• LOG S: -2.12
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2