N-[6-(phenylamino)pyridin-3-yl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 854918
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)Nc1cnc(Nc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)Nc1ccc(nc1)Nc1ccccc1
• InChI: InChI=1S/C22H22N4O/c27-22(20-9-5-4-8-19(20)16-12-13-23-14-16)26-18-10-11-21(24-15-18)25-17-6-2-1-3-7-17/h1-11,15-16,23H,12-14H2,(H,24,25)(H,26,27)
• InChIKey: XKLHRLNFPJXFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(phenylamino)pyridin-3-yl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[6-(phenylamino)pyridin-3-yl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-(6-anilino-3-pyridinyl)-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193744
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3494265
• LogD (pH = 7.4): 0.75742465
• Log P: 3.6202915
• Molar Refractivity: 108.9773 cm^3
• Polarizability: 40.869503 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.53
• LOG S: -3.97
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 5