3-[(2-aminopyrimidin-5-yl)methyl]-1-(3-chloro-2-propoxyphenyl)-3-methylurea

• ChemBase ID: 583007
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)OCCC)N(Cc1cnc(nc1)N)C
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C16H20ClN5O2/c1-3-7-24-14-12(17)5-4-6-13(14)21-16(23)22(2)10-11-8-19-15(18)20-9-11/h4-6,8-9H,3,7,10H2,1-2H3,(H,21,23)(H2,18,19,20)
• InChIKey: ODXNCGAQEUVYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminopyrimidin-5-yl)methyl]-1-(3-chloro-2-propoxyphenyl)-3-methylurea
• IUPAC Traditional name: 3-[(2-aminopyrimidin-5-yl)methyl]-1-(3-chloro-2-propoxyphenyl)-3-methylurea
• Synonyms: N-[(2-aminopyrimidin-5-yl)methyl]-N'-(3-chloro-2-propoxyphenyl)-N-methylurea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.65
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.298902
• LogD (pH = 7.4): 2.3012393
• Log P: 2.3012893
• Molar Refractivity: 95.855 cm^3
• Polarizability: 35.263546 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.713936
• H Acceptors: 5