4-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide

• ChemBase ID: 488099
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: C1(C(=O)N(CC(C)C)C)CN(Cc2cnc(nc2)C2CCCCC2)CCO1
• Canonical SMILES: CC(CN(C(=O)C1OCCN(C1)Cc1cnc(nc1)C1CCCCC1)C)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)13-24(3)21(26)19-15-25(9-10-27-19)14-17-11-22-20(23-12-17)18-7-5-4-6-8-18/h11-12,16,18-19H,4-10,13-15H2,1-3H3
• InChIKey: UFBHPXGEYNCTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide
• IUPAC Traditional name: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide
• Synonyms: 4-[(2-cyclohexyl-5-pyrimidinyl)methyl]-N-isobutyl-N-methyl-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.904676
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2268682
• LogD (pH = 7.4): 2.7585588
• Log P: 2.7720728
• Molar Refractivity: 107.3558 cm^3
• Polarizability: 41.734573 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.68
• LOG S: -3.37
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6