1-methyl-6-(propan-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 744731
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1nccnc1)C)C(C)C
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C(C)C)Cc1cnccn1
• InChI: InChI=1S/C16H21N7/c1-10(2)14-21-15(13-9-19-23(4)16(13)22-14)20-11(3)7-12-8-17-5-6-18-12/h5-6,8-11H,7H2,1-4H3,(H,20,21,22)
• InChIKey: FHWIJSDWVQPWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.462948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7338054
• LogD (pH = 7.4): 1.7339568
• Log P: 1.7339587
• 摩尔折射率: 101.1339 cm^3
• 极化性: 33.785645 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.44
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5