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

• ChemBase编号: 354884
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c12c(c(nc(n1)CCC)NCc1ccncc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ccncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H18N6/c1-3-4-13-19-14(12-10-18-21(2)15(12)20-13)17-9-11-5-7-16-8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,19,20)
• InChIKey: CVAHXKDNMBNWAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.746393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8458629
• LogD (pH = 7.4): 2.0873024
• Log P: 2.090918
• 摩尔折射率: 94.7213 cm^3
• 极化性: 31.068 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: 1.41
• LOG S: -1.77
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5