N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 322661
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CNC(=O)c2cnccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(C1)CNC(=O)c1cccnc1)C
• InChI: InChI=1S/C18H25N5O/c1-3-17-21-13(2)16(22-17)12-23-8-6-14(11-23)9-20-18(24)15-5-4-7-19-10-15/h4-5,7,10,14H,3,6,8-9,11-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: OJRXDFBEFQPYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6389353
• LogD (pH = 7.4): -0.45465314
• Log P: 0.39525965
• Molar Refractivity: 94.5495 cm^3
• Polarizability: 35.887875 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.13
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6