(2S)-2-{[6-(2-chlorophenyl)-7-(cyclopropylmethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide

• ChemBase ID: 818561
• Molecular Formular: C20H20ClN5O3
• Molecular Mass: 413.8575
• Monoisotopic Mass: 413.12546721
• SMILES: n1(c(cn2c(nc(c2)C(=O)N[C@H](C(=O)N)C)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1)C
• InChI: InChI=1S/C20H20ClN5O3/c1-11(17(22)27)23-19(28)15-9-25-10-16(13-4-2-3-5-14(13)21)26(8-12-6-7-12)20(29)18(25)24-15/h2-5,9-12H,6-8H2,1H3,(H2,22,27)(H,23,28)/t11-/m0/s1
• InChIKey: RUUQJTXUCPUSSU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[6-(2-chlorophenyl)-7-(cyclopropylmethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-2-{[6-(2-chlorophenyl)-7-(cyclopropylmethyl)-8-oxoimidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-6-(2-chlorophenyl)-7-(cyclopropylmethyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.949732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3232272
• LogD (pH = 7.4): 1.323227
• Log P: 1.3232272
• Molar Refractivity: 108.1008 cm^3
• Polarizability: 40.612106 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -3.51
• Polar Surface Area: 111.49 Å^2
• Rotatable Bonds: 6