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

• ChemBase ID: 540380
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(=O)c(c([nH]c(=O)[nH]1)C)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C17H21N3O3/c1-11-15(16(21)19-17(22)18-11)14-5-3-13(4-6-14)12(2)20-7-9-23-10-8-20/h3-6,12H,7-10H2,1-2H3,(H2,18,19,21,22)
• InChIKey: VPJJQYXDYNMYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-methyl-5-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.906979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5279187
• LogD (pH = 7.4): 0.94836617
• Log P: 1.1543409
• Molar Refractivity: 88.2765 cm^3
• Polarizability: 33.58988 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.61
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 3