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

• ChemBase编号: 762131
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c12c(c(nc(n1)CCC)NCCc1ncccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2ccccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N6/c1-3-6-14-20-15(13-11-19-22(2)16(13)21-14)18-10-8-12-7-4-5-9-17-12/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H,18,20,21)
• InChIKey: DWMOGHKCGKQIEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.180254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.191159
• LogD (pH = 7.4): 2.4364827
• Log P: 2.440809
• 摩尔折射率: 98.8985 cm^3
• 极化性: 32.83682 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.55
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6