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

• ChemBase ID: 446915
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2ncccc2C)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(C1)CNC(=O)c1ncccc1C
• InChI: InChI=1S/C18H25N5O/c1-3-23-10-8-19-16(23)13-22-9-6-15(12-22)11-21-18(24)17-14(2)5-4-7-20-17/h4-5,7-8,10,15H,3,6,9,11-13H2,1-2H3,(H,21,24)
• InChIKey: TWZIECSDBPYYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9598675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63567674
• LogD (pH = 7.4): 0.8155271
• Log P: 1.07321
• Molar Refractivity: 94.6544 cm^3
• Polarizability: 35.89054 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: 1.0
• LOG S: -2.44
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6