6-{2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}-2-methylpyrimidin-4-ol

• ChemBase ID: 396823
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c1(nc(cc(n1)C)C)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Cc1nc(NCCc2cc(O)nc(n2)C)nc(c1)C
• InChI: InChI=1S/C13H17N5O/c1-8-6-9(2)16-13(15-8)14-5-4-11-7-12(19)18-10(3)17-11/h6-7H,4-5H2,1-3H3,(H,14,15,16)(H,17,18,19)
• InChIKey: PEJKHFHQBFBBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.70042
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.417745
• LogD (pH = 7.4): 1.5862274
• Log P: 1.5888788
• Molar Refractivity: 74.418 cm^3
• Polarizability: 27.005514 Å^3
• Polar Surface Area: 83.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -3.02
• Polar Surface Area: 83.82 Å^2
• Rotatable Bonds: 4