6-cyclopentyl-N-[(5,6-dimethylpyridin-3-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 403916
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(c(nc1)C)C)C1CCCC1
• Canonical SMILES: Cc1ncc(cc1C)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H24N6/c1-12-8-14(9-20-13(12)2)10-21-18-16-11-22-25(3)19(16)24-17(23-18)15-6-4-5-7-15/h8-9,11,15H,4-7,10H2,1-3H3,(H,21,23,24)
• InChIKey: DPRNZMONDGRVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[(5,6-dimethylpyridin-3-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[(5,6-dimethylpyridin-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[(5,6-dimethyl-3-pyridinyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.626759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7247818
• LogD (pH = 7.4): 3.2629185
• Log P: 3.2779193
• 摩尔折射率: 111.7273 cm^3
• 极化性: 37.553368 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.71
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4