N-[(1S,2R)-2-aminocyclobutyl]-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 605294
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(C(=O)N[C@@H]2[C@@H](CC2)N)oc(cc1)Cn1cncc1
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C13H16N4O2/c14-10-2-3-11(10)16-13(18)12-4-1-9(19-12)7-17-6-5-15-8-17/h1,4-6,8,10-11H,2-3,7,14H2,(H,16,18)/t10-,11+/m1/s1
• InChIKey: CHEPMIJWLRESBL-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-5-(imidazol-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-5-(1H-imidazol-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8953328
• LogD (pH = 7.4): -2.2931433
• Log P: -0.4141631
• Molar Refractivity: 69.5968 cm^3
• Polarizability: 26.40472 Å^3
• Polar Surface Area: 86.08 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: -1.23
• LOG S: -1.36
• Polar Surface Area: 86.08 Å^2
• Rotatable Bonds: 4