N-cyclohexyl-3-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide

• ChemBase ID: 556900
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(ncc(C(=O)NCCC(=O)NC2CCCCC2)cn1)c1cnccc1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H23N5O2/c25-17(24-16-6-2-1-3-7-16)8-10-21-19(26)15-12-22-18(23-13-15)14-5-4-9-20-11-14/h4-5,9,11-13,16H,1-3,6-8,10H2,(H,21,26)(H,24,25)
• InChIKey: JWGKWXBJJAWCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyridin-3-ylpyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.090564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0243689
• LogD (pH = 7.4): 1.0325834
• Log P: 1.0326902
• Molar Refractivity: 108.4687 cm^3
• Polarizability: 37.817757 Å^3
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.61
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 6