2-amino-6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase ID: 824388
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n1c(N2CCN(Cc3ncc(cc3)CC)CC2)cc(nc1N)O
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C16H22N6O/c1-2-12-3-4-13(18-10-12)11-21-5-7-22(8-6-21)14-9-15(23)20-16(17)19-14/h3-4,9-10H,2,5-8,11H2,1H3,(H3,17,19,20,23)
• InChIKey: DCIUVNPRWYUVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• Synonyms: 2-amino-6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552533
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5414397
• LogD (pH = 7.4): 2.2620292
• Log P: 2.2863712
• Molar Refractivity: 92.031 cm^3
• Polarizability: 33.730553 Å^3
• Polar Surface Area: 91.4 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: 1.74
• LOG S: -0.67
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4