6-(cyclopropylamino)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 789678
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(NC2CC2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)NC1CC1
• InChI: InChI=1S/C19H23N3O2/c1-24-17-9-4-14(5-10-17)3-2-12-20-19(23)15-6-11-18(21-13-15)22-16-7-8-16/h4-6,9-11,13,16H,2-3,7-8,12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: SIVTXNBNPRDTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylamino)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(cyclopropylamino)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(cyclopropylamino)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5394905
• LogD (pH = 7.4): 2.6609118
• Log P: 2.6627216
• Molar Refractivity: 96.0265 cm^3
• Polarizability: 35.83223 Å^3
• Polar Surface Area: 63.25 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: 3.68
• LOG S: -4.72
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 8