3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine

• ChemBase ID: 746691
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(C(=O)N2Cc3n(cnc3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H18N4O2/c1-22-15-13(7-11-3-2-4-14(11)18-15)16(21)19-5-6-20-10-17-8-12(20)9-19/h7-8,10H,2-6,9H2,1H3
• InChIKey: IODJUUJRAKKFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine
• IUPAC Traditional name: 3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine
• Synonyms: 7-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47647735
• LogD (pH = 7.4): 0.91829467
• Log P: 0.95010895
• Molar Refractivity: 82.3796 cm^3
• Polarizability: 30.658117 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -1.81
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2