6-(cyclopentylamino)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 621057
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(NC2CCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)19-21-11-13-25(19)12-5-10-22-20(26)16-8-9-18(23-14-16)24-17-6-3-4-7-17/h8-9,11,13-15,17H,3-7,10,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: BCUJJTPPOKGNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopentylamino)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(cyclopentylamino)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(cyclopentylamino)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4905936
• LogD (pH = 7.4): 2.4253201
• Log P: 2.5853007
• Molar Refractivity: 105.2447 cm^3
• Polarizability: 39.260483 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.33
• LOG S: -4.64
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8