6-(dimethylamino)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 662212
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(N(C)C)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)11-21-8-7-14(12-21)9-19-17(22)15-5-6-16(18-10-15)20(3)4/h5-6,10,13-14H,7-9,11-12H2,1-4H3,(H,19,22)
• InChIKey: ZYVKOMPGSFNWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(dimethylamino)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• Synonyms: 6-(dimethylamino)-N-[(1-isobutyl-3-pyrrolidinyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.623617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6818542
• LogD (pH = 7.4): -0.60830873
• Log P: 1.8610892
• Molar Refractivity: 91.9318 cm^3
• Polarizability: 34.455597 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.77
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4