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

• ChemBase编号: 760574
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: c12nc(nc(c1cnn2C)NC1CCC1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CCC1)c1ccncc1
• InChI: InChI=1S/C15H16N6/c1-21-15-12(9-17-21)14(18-11-3-2-4-11)19-13(20-15)10-5-7-16-8-6-10/h5-9,11H,2-4H2,1H3,(H,18,19,20)
• InChIKey: XHNGNZGNPLBBFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.426266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9931293
• LogD (pH = 7.4): 1.9952042
• Log P: 1.9952308
• 摩尔折射率: 103.4797 cm^3
• 极化性: 31.106737 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -3.15
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3