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

• ChemBase编号: 795059
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12nc(nc(c1cnn2C)NC(c1ccncc1)CC)C(C)C
• Canonical SMILES: CCC(c1ccncc1)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H22N6/c1-5-14(12-6-8-18-9-7-12)20-16-13-10-19-23(4)17(13)22-15(21-16)11(2)3/h6-11,14H,5H2,1-4H3,(H,20,21,22)
• InChIKey: MCJIBWHRUWLPTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.965805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0018196
• LogD (pH = 7.4): 3.109435
• Log P: 3.111044
• 摩尔折射率: 103.6376 cm^3
• 极化性: 34.752037 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.97
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5