methyl 5-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 533623
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: c1(nn2c(c1)CN(c1nc(N3CC(CC3)O)ccn1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)c1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C16H20N6O3/c1-25-15(24)13-8-11-9-21(6-7-22(11)19-13)16-17-4-2-14(18-16)20-5-3-12(23)10-20/h2,4,8,12,23H,3,5-7,9-10H2,1H3
• InChIKey: XVCJVNJAANOVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829905
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.22285776
• LogD (pH = 7.4): 0.7893365
• Log P: 0.88730323
• Molar Refractivity: 103.7757 cm^3
• Polarizability: 33.724087 Å^3
• Polar Surface Area: 96.61 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: 0.97
• LOG S: -2.54
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4