N-[(1S,2R)-2-aminocyclobutyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 378994
• Molecular Formular: C13H15FN4O
• Molecular Mass: 262.2828032
• Monoisotopic Mass: 262.12298934
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C13H15FN4O/c1-7-3-2-4-10-17-11(12(14)18(7)10)13(19)16-9-6-5-8(9)15/h2-4,8-9H,5-6,15H2,1H3,(H,16,19)/t8-,9+/m1/s1
• InChIKey: CQUSHAOMATUMOV-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.695074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7759478
• LogD (pH = 7.4): -1.6381122
• Log P: 0.17909132
• Molar Refractivity: 69.6913 cm^3
• Polarizability: 25.773268 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.16
• LOG S: -2.56
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 2