2-methyl-4-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 516553
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H23N3O3S/c1-15-18(17(9-10-20-15)16-7-3-2-4-8-16)19(23)21-11-14-26(24,25)22-12-5-6-13-22/h2-4,7-10H,5-6,11-14H2,1H3,(H,21,23)
• InChIKey: ATGBOHFSAUGMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-methyl-4-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyridine-3-carboxamide
• Synonyms: 2-methyl-4-phenyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7466345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79936117
• LogD (pH = 7.4): 0.90549797
• Log P: 0.90704966
• Molar Refractivity: 101.16 cm^3
• Polarizability: 40.6048 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.96
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5