4-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 594326
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CC=C(CC1)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCC(=CC1)C)C
• InChI: InChI=1S/C15H21N3O2/c1-10(2)8-12-9-13(17-15(20)16-12)14(19)18-6-4-11(3)5-7-18/h4,9-10H,5-8H2,1-3H3,(H,16,17,20)
• InChIKey: PLBDIPBAPJBWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-6-(2-methylpropyl)-1H-pyrimidin-2-one
• Synonyms: 6-isobutyl-4-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5535396
• LogD (pH = 7.4): 1.5512986
• Log P: 1.5535684
• Molar Refractivity: 79.8451 cm^3
• Polarizability: 29.568155 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -2.71
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3