N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 598079
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: c1(C(=O)NCC2CN(CC2)CCCOC)cc(c(nc1)C)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C17H27N3O2/c1-13-9-16(11-18-14(13)2)17(21)19-10-15-5-7-20(12-15)6-4-8-22-3/h9,11,15H,4-8,10,12H2,1-3H3,(H,19,21)
• InChIKey: LDPURYQTGALHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,6-dimethylpyridine-3-carboxamide
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,6-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.231693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8663607
• LogD (pH = 7.4): -1.4650131
• Log P: 0.57206047
• Molar Refractivity: 88.9871 cm^3
• Polarizability: 33.857124 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.78
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7