2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide

• ChemBase ID: 506046
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: C(=O)(c1c(nccc1)NC)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: CNc1ncccc1C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C13H18N4O2/c1-14-11-9(5-4-8-15-11)12(18)17-10-6-2-3-7-16-13(10)19/h4-5,8,10H,2-3,6-7H2,1H3,(H,14,15)(H,16,19)(H,17,18)/t10-/m0/s1
• InChIKey: DCILVEIVFRZPSA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide
• Synonyms: 2-(methylamino)-N-[(3S)-2-oxo-3-azepanyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70137
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.28410825
• LogD (pH = 7.4): 0.5004923
• Log P: 0.5041646
• Molar Refractivity: 73.0743 cm^3
• Polarizability: 26.813196 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.25
• LOG S: -2.07
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2