N-ethyl-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 845555
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CC(CC2)COC)cc1)CC
• Canonical SMILES: COCC1CCN(C1)c1ccc(cn1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C19H27N5O2/c1-4-23(13-18-20-8-10-22(18)2)19(25)16-5-6-17(21-11-16)24-9-7-15(12-24)14-26-3/h5-6,8,10-11,15H,4,7,9,12-14H2,1-3H3
• InChIKey: HWOLAKJVTYNMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• Synonyms: N-ethyl-6-[3-(methoxymethyl)-1-pyrrolidinyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3996129
• LogD (pH = 7.4): 1.015626
• Log P: 1.0344957
• Molar Refractivity: 102.6484 cm^3
• Polarizability: 38.120987 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.53
• LOG S: -3.96
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5