1,6-dimethyl-N-[1-(4-methylpyridin-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 730961
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c12c(c(nc(n1)C)NC(c1nccc(c1)C)CC)cnn2C
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C16H20N6/c1-5-13(14-8-10(2)6-7-17-14)21-15-12-9-18-22(4)16(12)20-11(3)19-15/h6-9,13H,5H2,1-4H3,(H,19,20,21)
• InChIKey: NAYVCSJFCOSVCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.058323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5018187
• LogD (pH = 7.4): 2.6952798
• Log P: 2.698331
• 摩尔折射率: 99.0303 cm^3
• 极化性: 32.832535 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: 1.69
• LOG S: -1.5
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4