(2S)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 486908
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)[C@H]2NCCC2)cccn1
• Canonical SMILES: O=C([C@@H]1CCCN1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H24N4O/c1-23(14-15-7-3-2-4-8-15)18-16(9-5-12-21-18)13-22-19(24)17-10-6-11-20-17/h2-5,7-9,12,17,20H,6,10-11,13-14H2,1H3,(H,22,24)/t17-/m0/s1
• InChIKey: AFSLTRSGUALYSW-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.28361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6413447
• LogD (pH = 7.4): -0.11929471
• Log P: 2.2533672
• Molar Refractivity: 96.5936 cm^3
• Polarizability: 36.900673 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -2.93
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6