N-[6-(phenylamino)pyridin-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 385365
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cnc(Nc2ccccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)Nc1ccccc1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H22N6O/c27-20(9-7-16-12-18-14-21-10-11-26(18)25-16)24-17-6-8-19(22-13-17)23-15-4-2-1-3-5-15/h1-6,8,12-13,21H,7,9-11,14H2,(H,22,23)(H,24,27)
• InChIKey: CXXBJELXKIYSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(phenylamino)pyridin-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-[6-(phenylamino)pyridin-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-(6-anilino-3-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.535953
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.23475045
• LogD (pH = 7.4): 1.4761677
• Log P: 1.9151766
• Molar Refractivity: 116.5228 cm^3
• Polarizability: 39.521896 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.96
• LOG S: -2.66
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 6