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

• ChemBase ID: 404135
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(C)C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H26N4O2/c1-12(2)17-11-16(7-6-13(17)3)22-18(24)20-8-9-23-15(5)10-14(4)21-19(23)25/h6-7,10-12H,8-9H2,1-5H3,(H2,20,22,24)
• InChIKey: PJXMUELMHHIBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.952826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7234094
• LogD (pH = 7.4): 2.7234097
• Log P: 2.7234097
• Molar Refractivity: 102.0285 cm^3
• Polarizability: 37.410995 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.9
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5