1-ethyl-7-methyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase ID: 772405
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: CCn1cc(C(=O)NCc2nn3c(c2)CNCC3)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C19H22N6O2/c1-3-24-11-16(17(26)15-5-4-12(2)22-18(15)24)19(27)21-9-13-8-14-10-20-6-7-25(14)23-13/h4-5,8,11,20H,3,6-7,9-10H2,1-2H3,(H,21,27)
• InChIKey: VOUHYDGPLXYSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-7-methyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-7-methyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,8-naphthyridine-3-carboxamide
• Synonyms: 1-ethyl-7-methyl-4-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292643
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8726584
• LogD (pH = 7.4): -0.17230482
• Log P: 0.19543219
• Molar Refractivity: 113.6937 cm^3
• Polarizability: 38.174156 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.66
• LOG S: -2.62
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 4