(3S)-1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 823449
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12c(c(nc(n1)c1ncccc1)N1C[C@H](CC1)N(C)C)c(nn2C)C
• Canonical SMILES: CN([C@H]1CCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C18H23N7/c1-12-15-17(24(4)22-12)20-16(14-7-5-6-9-19-14)21-18(15)25-10-8-13(11-25)23(2)3/h5-7,9,13H,8,10-11H2,1-4H3/t13-/m0/s1
• InChIKey: JNHSLIKTFFKYCU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S)-1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S)-1-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.94391304
• LogD (pH = 7.4): 0.704233
• Log P: 2.333948
• 摩尔折射率: 120.7075 cm^3
• 极化性: 38.091145 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.02
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3