N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide

• ChemBase ID: 595102
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2cnc(cc2)C)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(C1)CNC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C18H25N5O/c1-3-23-9-7-19-17(23)13-22-8-6-15(12-22)10-21-18(24)16-5-4-14(2)20-11-16/h4-5,7,9,11,15H,3,6,8,10,12-13H2,1-2H3,(H,21,24)
• InChIKey: QZMLKOUIOZAQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• Synonyms: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.148267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4517013
• LogD (pH = 7.4): 0.037186097
• Log P: 0.30530843
• Molar Refractivity: 94.5767 cm^3
• Polarizability: 35.884853 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.63
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6