2-[(6-{2-[(dimethylamino)methyl]phenyl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 792228
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(cc(ncn1)NCCO)c1c(CN(C)C)cccc1
• Canonical SMILES: OCCNc1ncnc(c1)c1ccccc1CN(C)C
• InChI: InChI=1S/C15H20N4O/c1-19(2)10-12-5-3-4-6-13(12)14-9-15(16-7-8-20)18-11-17-14/h3-6,9,11,20H,7-8,10H2,1-2H3,(H,16,17,18)
• InChIKey: OSNFTAPQWJHKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{2-[(dimethylamino)methyl]phenyl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-{2-[(dimethylamino)methyl]phenyl}pyrimidin-4-yl)amino]ethanol
• Synonyms: 2-[(6-{2-[(dimethylamino)methyl]phenyl}pyrimidin-4-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9296772
• LogD (pH = 7.4): -0.48698127
• Log P: 1.4013416
• Molar Refractivity: 82.8288 cm^3
• Polarizability: 31.996725 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -1.41
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6