(2S,3R)-2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-methoxybutanamide

• ChemBase ID: 415485
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@H]([C@H](OC)C)N
• Canonical SMILES: CO[C@@H]([C@@H](C(=O)Nc1cnc2n1CCCC2)N)C
• InChI: InChI=1S/C12H20N4O2/c1-8(18-2)11(13)12(17)15-10-7-14-9-5-3-4-6-16(9)10/h7-8,11H,3-6,13H2,1-2H3,(H,15,17)/t8-,11+/m1/s1
• InChIKey: YJINSEYNLNMBNY-KCJUWKMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-methoxybutanamide
• IUPAC Traditional name: (2S,3R)-2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-methoxybutanamide
• Synonyms: O-methyl-N~1~-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-L-threoninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.239101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9155593
• LogD (pH = 7.4): -0.6161387
• Log P: -0.14248444
• Molar Refractivity: 68.5301 cm^3
• Polarizability: 26.27583 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -2.1
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4