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

• ChemBase ID: 680078
• Molecular Formular: C18H15N7O
• Molecular Mass: 345.358
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(phenylamino)pyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC Traditional name: 5-[2-(phenylamino)pyrimidine-5-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• Synonyms: 5-[(2-anilinopyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.806962
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6091894
• LogD (pH = 7.4): 1.6091938
• Log P: 1.6091956
• Molar Refractivity: 106.8004 cm^3
• Polarizability: 35.167645 Å^3
• Polar Surface Area: 99.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -3.54
• Polar Surface Area: 99.73 Å^2
• Rotatable Bonds: 3