{2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}methanol

• ChemBase ID: 370442
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(nc(cc(n1)c1c(CO)cccc1)N)N1CCCC1
• Canonical SMILES: OCc1ccccc1c1cc(N)nc(n1)N1CCCC1
• InChI: InChI=1S/C15H18N4O/c16-14-9-13(12-6-2-1-5-11(12)10-20)17-15(18-14)19-7-3-4-8-19/h1-2,5-6,9,20H,3-4,7-8,10H2,(H2,16,17,18)
• InChIKey: RFWYQOOYGXJPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}methanol
• IUPAC Traditional name: {2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}methanol
• Synonyms: [2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.084165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4002705
• LogD (pH = 7.4): 2.2370148
• Log P: 2.2736204
• Molar Refractivity: 81.2319 cm^3
• Polarizability: 30.86175 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -2.86
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3