2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinazolin-4-amine

• ChemBase ID: 624956
• Molecular Formular: C21H20N6
• Molecular Mass: 356.4237
• Monoisotopic Mass: 356.17494467
• SMILES: n1c(c2c(nc1c1ccccc1)cccc2)NCc1nn2c(c1)CNCC2
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2nn3c(c2)CNCC3)c2c(n1)cccc2
• InChI: InChI=1S/C21H20N6/c1-2-6-15(7-3-1)20-24-19-9-5-4-8-18(19)21(25-20)23-13-16-12-17-14-22-10-11-27(17)26-16/h1-9,12,22H,10-11,13-14H2,(H,23,24,25)
• InChIKey: AXZCJABZWYBCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinazolin-4-amine
• IUPAC Traditional name: 2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinazolin-4-amine
• Synonyms: 2-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.407072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1999215
• LogD (pH = 7.4): 2.9943466
• Log P: 3.4228384
• Molar Refractivity: 128.8692 cm^3
• Polarizability: 41.994865 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -1.93
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4