N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase ID: 641671
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c1(C(=O)NCCCn2cncc2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C19H20N4O/c1-15-18(17(8-10-21-15)16-6-3-2-4-7-16)19(24)22-9-5-12-23-13-11-20-14-23/h2-4,6-8,10-11,13-14H,5,9,12H2,1H3,(H,22,24)
• InChIKey: BBUXIURECYUWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-methyl-4-phenylpyridine-3-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-4-phenylnicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• Log P: 2.12
• LOG S: -3.35
• Polar Surface Area: 59.81 Å^2
• H Acceptors: 3
• H Donor: 1

JChem

• Lipinski's Rule of Five: true
• LogD (pH = 7.4): 1.5051539
• Log P: 1.575372
• Molar Refractivity: 94.4098 cm^3
• Polarizability: 36.929672 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Acid pKa: 14.763914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9347866