2,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase ID: 463843
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)c1cc(nc(c1)C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc(C)nc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c1-13-8-16(9-14(2)21-13)19(25)23(11-15-4-3-7-20-10-15)12-17-5-6-18(24)22-17/h3-4,7-10,17H,5-6,11-12H2,1-2H3,(H,22,24)/t17-/m0/s1
• InChIKey: FQKMWPBUHUANHK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• Synonyms: 2,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.849725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.01184985
• LogD (pH = 7.4): 0.12975305
• Log P: 0.13173968
• Molar Refractivity: 94.3707 cm^3
• Polarizability: 36.02236 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.34
• LOG S: -0.53
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5