3-butyl-1-(4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)urea

• ChemBase ID: 835707
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1c(ncnc1NCCO)c1ccc(NC(=O)NCCCC)cc1
• Canonical SMILES: CCCCNC(=O)Nc1ccc(cc1)c1ncnc(c1)NCCO
• InChI: InChI=1S/C17H23N5O2/c1-2-3-8-19-17(24)22-14-6-4-13(5-7-14)15-11-16(18-9-10-23)21-12-20-15/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,18,20,21)(H2,19,22,24)
• InChIKey: ADHUGZVSRKPVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-(4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)urea
• IUPAC Traditional name: 3-butyl-1-(4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)urea
• Synonyms: N-butyl-N'-(4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2488985
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8199624
• LogD (pH = 7.4): 1.9103969
• Log P: 1.9116848
• Molar Refractivity: 96.5961 cm^3
• Polarizability: 36.46065 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.46
• LOG S: -3.7
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 8