6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2-hydroxybutyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 845062
• Molecular Formular: C21H23ClN4O3
• Molecular Mass: 414.88532
• Monoisotopic Mass: 414.1458683
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)cc(n1)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC1CC1)O
• InChI: InChI=1S/C21H23ClN4O3/c1-2-16(27)9-23-20(28)17-11-25-12-18(14-4-3-5-15(22)8-14)26(10-13-6-7-13)21(29)19(25)24-17/h3-5,8,11-13,16,27H,2,6-7,9-10H2,1H3,(H,23,28)
• InChIKey: UTXQLITXWXSMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2-hydroxybutyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2-hydroxybutyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2-hydroxybutyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.86463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3324177
• LogD (pH = 7.4): 2.3324175
• Log P: 2.3324177
• Molar Refractivity: 110.9352 cm^3
• Polarizability: 41.82021 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -4.36
• Polar Surface Area: 88.63 Å^2
• Rotatable Bonds: 7