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

• ChemBase ID: 678739
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: C(=O)(c1cnc(NCC)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CCNc1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C17H28N4O/c1-4-18-16-6-5-15(10-19-16)17(22)20-9-14-7-8-21(12-14)11-13(2)3/h5-6,10,13-14H,4,7-9,11-12H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: GTWXVBDZBRRPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.638875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9870145
• LogD (pH = 7.4): -0.88776207
• Log P: 1.5826315
• Molar Refractivity: 92.4456 cm^3
• Polarizability: 34.45603 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -3.67
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4