5-[2-(4-methylpentyl)morpholine-4-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 481235
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cnc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C18H29N3O3/c1-12(2)6-5-7-14-11-21(8-9-24-14)18(23)15-10-19-16(13(3)4)20-17(15)22/h10,12-14H,5-9,11H2,1-4H3,(H,19,20,22)
• InChIKey: SALREHYFICFIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-methylpentyl)morpholine-4-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-isopropyl-5-[2-(4-methylpentyl)morpholine-4-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 2-isopropyl-5-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.952241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3032746
• LogD (pH = 7.4): 2.2927897
• Log P: 2.303413
• Molar Refractivity: 92.6099 cm^3
• Polarizability: 36.03521 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.05
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6