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

• ChemBase ID: 670302
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1c(C)[nH]c(=O)[nH]c1=O)C)C
• InChI: InChI=1S/C15H19N3O2/c1-9-13(14(19)17-15(20)16-9)12-7-5-6-11(8-12)10(2)18(3)4/h5-8,10H,1-4H3,(H2,16,17,19,20)
• InChIKey: KIDMLJFWMNQGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.960982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8443352
• LogD (pH = 7.4): -0.26795554
• Log P: 1.0038143
• Molar Refractivity: 79.202 cm^3
• Polarizability: 29.933916 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -2.38
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 3