4-{[(2R)-1-hydroxybutan-2-yl]amino}-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide

• ChemBase ID: 471010
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1cc(N[C@@H](CO)CC)ccn1
• Canonical SMILES: CC[C@@H](Nc1ccnc(c1)C(=O)N[C@H]1CCCCNC1=O)CO
• InChI: InChI=1S/C16H24N4O3/c1-2-11(10-21)19-12-6-8-17-14(9-12)16(23)20-13-5-3-4-7-18-15(13)22/h6,8-9,11,13,21H,2-5,7,10H2,1H3,(H,17,19)(H,18,22)(H,20,23)/t11-,13+/m1/s1
• InChIKey: DPKHKBQMJPHCRU-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R)-1-hydroxybutan-2-yl]amino}-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: 4-{[(2R)-1-hydroxybutan-2-yl]amino}-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide
• Synonyms: 4-{[(1R)-1-(hydroxymethyl)propyl]amino}-N-[(3S)-2-oxo-3-azepanyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583076
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.17683917
• LogD (pH = 7.4): -0.106430724
• Log P: -0.10544721
• Molar Refractivity: 87.6239 cm^3
• Polarizability: 32.9657 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.38
• LOG S: -2.52
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 6