4-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]propyl}phenol

• ChemBase ID: 824952
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c(nc(cc1NCCCc1ccc(cc1)O)C)N
• Canonical SMILES: Oc1ccc(cc1)CCCNc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H18N4O/c1-10-9-13(18-14(15)17-10)16-8-2-3-11-4-6-12(19)7-5-11/h4-7,9,19H,2-3,8H2,1H3,(H3,15,16,17,18)
• InChIKey: ZCOBBNUDZYFXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]propyl}phenol
• IUPAC Traditional name: 4-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]propyl}phenol
• Synonyms: 4-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]propyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.30459
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.38887137
• LogD (pH = 7.4): 1.4524938
• Log P: 2.2523391
• Molar Refractivity: 78.417 cm^3
• Polarizability: 28.222301 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.94
• LOG S: -2.44
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5