N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 352327
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N[C@H]1C[C@@H]2N(C(=O)CN(C2=O)C)C1
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C16H18N6O3/c1-9-13(21-5-3-4-17-16(21)18-9)14(24)19-10-6-11-15(25)20(2)8-12(23)22(11)7-10/h3-5,10-11H,6-8H2,1-2H3,(H,19,24)/t10-,11-/m0/s1
• InChIKey: BIJQVFGVBUQPGO-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• Synonyms: 2-methyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]imidazo[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8416767
• LogD (pH = 7.4): -2.8415995
• Log P: -2.8415985
• Molar Refractivity: 88.977 cm^3
• Polarizability: 32.840015 Å^3
• Polar Surface Area: 99.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.02
• LOG S: -1.28
• Polar Surface Area: 99.91 Å^2
• Rotatable Bonds: 2