5-methyl-1-{2-[2-(4-methylpentyl)morpholin-4-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 775443
• Molecular Formular: C17H27N3O4
• Molecular Mass: 337.41398
• Monoisotopic Mass: 337.20015636
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H27N3O4/c1-12(2)5-4-6-14-10-19(7-8-24-14)15(21)11-20-9-13(3)16(22)18-17(20)23/h9,12,14H,4-8,10-11H2,1-3H3,(H,18,22,23)
• InChIKey: YAEAYXZGTKLKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-{2-[2-(4-methylpentyl)morpholin-4-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-methyl-1-{2-[2-(4-methylpentyl)morpholin-4-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• Synonyms: 5-methyl-1-{2-[2-(4-methylpentyl)-4-morpholinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2236369
• LogD (pH = 7.4): 1.2225769
• Log P: 1.2236505
• Molar Refractivity: 89.2922 cm^3
• Polarizability: 34.716167 Å^3
• Polar Surface Area: 78.95 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: 2.13
• LOG S: -3.48
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 6