5-(2-methyl-6-propylpyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase编号: 777977
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c12n(nc(c1)C#N)CCN(c1nc(nc(c1)CCC)C)C2
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCn2c(C1)cc(n2)C#N
• InChI: InChI=1S/C15H18N6/c1-3-4-12-8-15(18-11(2)17-12)20-5-6-21-14(10-20)7-13(9-16)19-21/h7-8H,3-6,10H2,1-2H3
• InChIKey: XPXFDKHEYIHQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-6-propylpyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC传统名: 5-(2-methyl-6-propylpyrimidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• 别名: 5-(2-methyl-6-propylpyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4292738
• LogD (pH = 7.4): 2.5780444
• Log P: 2.664835
• 摩尔折射率: 92.6823 cm^3
• 极化性: 29.848421 Å^3
• 极化表面积: 70.63 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: 0
• Log P: 2.5
• LOG S: -3.66
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 3