(2S)-2-{[7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide

• ChemBase ID: 487168
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2ccc(cc2)OC)cc(n1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)N[C@H](C(=O)N)C
• InChI: InChI=1S/C21H23N5O4/c1-12(18(22)27)23-20(28)16-10-25-11-17(14-5-7-15(30-2)8-6-14)26(9-13-3-4-13)21(29)19(25)24-16/h5-8,10-13H,3-4,9H2,1-2H3,(H2,22,27)(H,23,28)/t12-/m0/s1
• InChIKey: HYERWZOQVPAOBU-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-2-{[7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-8-oxoimidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.953966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5615112
• LogD (pH = 7.4): 0.56151116
• Log P: 0.5615112
• Molar Refractivity: 109.7592 cm^3
• Polarizability: 41.22981 Å^3
• Polar Surface Area: 119.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -3.11
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 7