methyl 5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 360322
• Molecular Formular: C13H15N5O2S
• Molecular Mass: 305.3555
• Monoisotopic Mass: 305.09464575
• SMILES: c1(nn2c(c1)CN(c1nc(ncc1)SC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)c1ccnc(n1)SC
• InChI: InChI=1S/C13H15N5O2S/c1-20-12(19)10-7-9-8-17(5-6-18(9)16-10)11-3-4-14-13(15-11)21-2/h3-4,7H,5-6,8H2,1-2H3
• InChIKey: UDTUXVKYHPJBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[2-(methylthio)pyrimidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8689753
• LogD (pH = 7.4): 2.1442866
• Log P: 2.1493766
• Molar Refractivity: 93.2471 cm^3
• Polarizability: 30.204174 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -3.2
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4