6-[(2,3-dihydro-1H-inden-1-yl)amino]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 776674
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(NC2c3c(CC2)cccc3)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCc2c1cccc2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C24H29N5O/c1-17(2)23-25-13-15-29(23)14-5-12-26-24(30)19-9-11-22(27-16-19)28-21-10-8-18-6-3-4-7-20(18)21/h3-4,6-7,9,11,13,15-17,21H,5,8,10,12,14H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: KLMZIOIMGZMVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4150116
• LogD (pH = 7.4): 3.3394907
• Log P: 3.4992962
• Molar Refractivity: 121.0249 cm^3
• Polarizability: 45.090824 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: 3.98
• LOG S: -5.54
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8