2-{[2-amino-6-(5-methylpyridin-3-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase ID: 383207
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: n1c(nc(cc1NCCO)c1cc(cnc1)C)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1cncc(c1)C
• InChI: InChI=1S/C12H15N5O/c1-8-4-9(7-14-6-8)10-5-11(15-2-3-18)17-12(13)16-10/h4-7,18H,2-3H2,1H3,(H3,13,15,16,17)
• InChIKey: FRDVMNIPAUBSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-amino-6-(5-methylpyridin-3-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-amino-6-(5-methylpyridin-3-yl)pyrimidin-4-yl]amino}ethanol
• Synonyms: 2-{[2-amino-6-(5-methylpyridin-3-yl)pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.554578
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.45566273
• LogD (pH = 7.4): 0.546844
• Log P: 0.6055538
• Molar Refractivity: 71.8168 cm^3
• Polarizability: 26.93163 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.96
• LOG S: -1.81
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 4