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

• ChemBase ID: 736044
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(C(=O)NCCC(=O)NC2CCCCC2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C16H25N5O2/c1-2-17-16-19-10-12(11-20-16)15(23)18-9-8-14(22)21-13-6-4-3-5-7-13/h10-11,13H,2-9H2,1H3,(H,18,23)(H,21,22)(H,17,19,20)
• InChIKey: YYIVMOTXRCBRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.689371
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5633339
• LogD (pH = 7.4): 0.5634226
• Log P: 0.56342393
• Molar Refractivity: 90.1029 cm^3
• Polarizability: 33.286976 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.49
• LOG S: -1.95
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7