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

• ChemBase ID: 582883
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(NC2CC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)17-19-9-11-23(17)10-3-8-20-18(24)14-4-7-16(21-12-14)22-15-5-6-15/h4,7,9,11-13,15H,3,5-6,8,10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: QYBZBAJMRRVCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6014607
• LogD (pH = 7.4): 1.5361829
• Log P: 1.6961634
• Molar Refractivity: 96.0427 cm^3
• Polarizability: 35.58038 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: 2.2
• LOG S: -3.47
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8