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

• ChemBase ID: 698949
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(C(=O)N2C(COCC2)CCC)nc(=O)[nH]c(c1)CC(C)C
• Canonical SMILES: CCCC1COCCN1C(=O)c1cc(CC(C)C)[nH]c(=O)n1
• InChI: InChI=1S/C16H25N3O3/c1-4-5-13-10-22-7-6-19(13)15(20)14-9-12(8-11(2)3)17-16(21)18-14/h9,11,13H,4-8,10H2,1-3H3,(H,17,18,21)
• InChIKey: SKXUXOIQXXWTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylpropyl)-4-(3-propylmorpholine-4-carbonyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-(2-methylpropyl)-6-(3-propylmorpholine-4-carbonyl)-3H-pyrimidin-2-one
• Synonyms: 6-isobutyl-4-[(3-propylmorpholin-4-yl)carbonyl]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.830992
• LogD (pH = 7.4): 1.828751
• Log P: 1.8310208
• Molar Refractivity: 85.0768 cm^3
• Polarizability: 32.363274 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.65
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5