6-amino-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide

• ChemBase ID: 788052
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: C(=O)(c1cnc(cc1)N)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H18N4O3/c1-9-4-12(22-19-9)5-11-7-21-8-13(11)18-15(20)10-2-3-14(16)17-6-10/h2-4,6,11,13H,5,7-8H2,1H3,(H2,16,17)(H,18,20)/t11-,13+/m1/s1
• InChIKey: SCPXVUJDOZCAQY-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide
• Synonyms: 6-amino-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7300205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3739947
• LogD (pH = 7.4): -0.188659
• Log P: -0.18564689
• Molar Refractivity: 81.6776 cm^3
• Polarizability: 29.9846 Å^3
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -1.82
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 4