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

• ChemBase编号: 825360
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c12nc(nc(c1cnn2C)NCCn1cccc1)C(C)C
• Canonical SMILES: CC(c1nc(NCCn2cccc2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C15H20N6/c1-11(2)13-18-14(12-10-17-20(3)15(12)19-13)16-6-9-21-7-4-5-8-21/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,16,18,19)
• InChIKey: MROVFDTXGXWFBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.41172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7693386
• LogD (pH = 7.4): 2.7694807
• Log P: 2.7694824
• 摩尔折射率: 95.9836 cm^3
• 极化性: 31.439198 Å^3
• 极化表面积: 60.56 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.05
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5