N-cyclohexyl-3-{[6-(propan-2-yl)pyrimidin-4-yl]amino}propanamide

• ChemBase ID: 471624
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1c(ncnc1NCCC(=O)NC1CCCCC1)C(C)C
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1ncnc(c1)C(C)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)14-10-15(19-11-18-14)17-9-8-16(21)20-13-6-4-3-5-7-13/h10-13H,3-9H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: FQJTVEORTHKCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[6-(propan-2-yl)pyrimidin-4-yl]amino}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[(6-isopropylpyrimidin-4-yl)amino]propanamide
• Synonyms: N~1~-cyclohexyl-N~3~-(6-isopropylpyrimidin-4-yl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9952652
• LogD (pH = 7.4): 2.4136174
• Log P: 2.4228635
• Molar Refractivity: 85.5396 cm^3
• Polarizability: 32.173996 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -3.6
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6