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

• ChemBase ID: 636042
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: C(=O)(c1cnc(NC2CCCC2)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NC1CCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-15(2)13-24-10-9-16(14-24)11-22-20(25)17-7-8-19(21-12-17)23-18-5-3-4-6-18/h7-8,12,15-16,18H,3-6,9-11,13-14H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: XAQWWSNUQIMFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9807158
• LogD (pH = 7.4): 0.11052848
• Log P: 2.5805254
• Molar Refractivity: 104.1102 cm^3
• Polarizability: 39.25317 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: 3.68
• LOG S: -4.69
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6