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

• ChemBase ID: 728473
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C15H25N3O3/c1-11(2)4-3-5-13-10-18(6-7-21-13)9-12-8-16-15(20)17-14(12)19/h8,11,13H,3-7,9-10H2,1-2H3,(H2,16,17,19,20)
• InChIKey: AQUWADRQKWQFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14807925
• LogD (pH = 7.4): 1.1762824
• Log P: 1.309557
• Molar Refractivity: 80.1968 cm^3
• Polarizability: 31.31661 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.673205

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.36
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 6