N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 835020
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c12nc(nc(c1cnn2C)NC(C1CC1)c1nccc(c1)C)c1ccncc1
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H21N7/c1-13-5-10-23-17(11-13)18(14-3-4-14)25-20-16-12-24-28(2)21(16)27-19(26-20)15-6-8-22-9-7-15/h5-12,14,18H,3-4H2,1-2H3,(H,25,26,27)
• InChIKey: JSJVAZLGCXLDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.692012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2057676
• LogD (pH = 7.4): 3.2182095
• Log P: 3.21837
• 摩尔折射率: 130.3295 cm^3
• 极化性: 41.56825 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: 1.14
• LOG S: -3.11
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5