methyl 5-[2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 628546
• Molecular Formular: C14H15N5O4S
• Molecular Mass: 349.365
• Monoisotopic Mass: 349.08447499
• SMILES: c1(c(=O)[nH]c(nc1)SC)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cnc([nH]c1=O)SC
• InChI: InChI=1S/C14H15N5O4S/c1-23-13(22)10-5-8-7-18(3-4-19(8)17-10)12(21)9-6-15-14(24-2)16-11(9)20/h5-6H,3-4,7H2,1-2H3,(H,15,16,20)
• InChIKey: BCAOCNZTNISJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(methylsulfanyl)-4-oxo-3H-pyrimidine-5-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{[2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.451354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18219557
• LogD (pH = 7.4): 0.150037
• Log P: 0.18262593
• Molar Refractivity: 98.0367 cm^3
• Polarizability: 32.83673 Å^3
• Polar Surface Area: 105.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.42
• LOG S: -2.7
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 4