3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 557511
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H26N4O4/c1-14-12-15(2)24(20(26)22-14)10-9-21-19(25)23-17-7-3-4-8-18(17)28-13-16-6-5-11-27-16/h3-4,7-8,12,16H,5-6,9-11,13H2,1-2H3,(H2,21,23,25)
• InChIKey: IXRJLNYVPXTDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.985188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2258967
• LogD (pH = 7.4): 1.2258862
• Log P: 1.225897
• Molar Refractivity: 107.5144 cm^3
• Polarizability: 40.085014 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.45
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7