6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 687438
• Molecular Formular: C22H26N4O4
• Molecular Mass: 410.46624
• Monoisotopic Mass: 410.19540533
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N[C@@H]1CC[C@H](CC1)O)c1cc(oc1C)C
• InChI: InChI=1S/C22H26N4O4/c1-4-9-26-19(17-10-13(2)30-14(17)3)12-25-11-18(24-20(25)22(26)29)21(28)23-15-5-7-16(27)8-6-15/h4,10-12,15-16,27H,1,5-9H2,2-3H3,(H,23,28)/t15-,16-
• InChIKey: INRMMYLVJIUFMO-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]imidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 7-allyl-6-(2,5-dimethyl-3-furyl)-N-(trans-4-hydroxycyclohexyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3819703
• LogD (pH = 7.4): 1.3819702
• Log P: 1.3819703
• Molar Refractivity: 113.6125 cm^3
• Polarizability: 41.94933 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.84
• Polar Surface Area: 101.77 Å^2
• Rotatable Bonds: 5