5-[2-(phenylamino)pyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase编号: 680078
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: c12n(nc(c1)C#N)CCN(C(=O)c1cnc(nc1)Nc1ccccc1)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CC2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H15N7O/c19-9-15-8-16-12-24(6-7-25(16)23-15)17(26)13-10-20-18(21-11-13)22-14-4-2-1-3-5-14/h1-5,8,10-11H,6-7,12H2,(H,20,21,22)
• InChIKey: BJIOZBTUJQTEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.806962
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6091894
• LogD (pH = 7.4): 1.6091938
• Log P: 1.6091956
• 摩尔折射率: 106.8004 cm^3
• 极化性: 35.167645 Å^3
• 极化表面积: 99.73 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.54
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 3