2-(methylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyridine-4-carboxamide

• ChemBase ID: 839736
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: C(=O)(c1cc(ncc1)NC)NCC[C@H]1NCCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C13H20N4O/c1-14-12-9-10(4-7-16-12)13(18)17-8-5-11-3-2-6-15-11/h4,7,9,11,15H,2-3,5-6,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
• InChIKey: GSGJBGLKLPSVKF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyridine-4-carboxamide
• Synonyms: 2-(methylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.339173
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2799168
• LogD (pH = 7.4): -3.0902565
• Log P: 0.058246266
• Molar Refractivity: 73.1845 cm^3
• Polarizability: 27.092867 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.7
• LOG S: -1.61
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 5