[5-(2-amino-5-ethylpyrimidin-4-yl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase ID: 770044
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c12c(n(nc1CO)CC)CCN(c1nc(ncc1CC)N)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1nc(N)ncc1CC)CC
• InChI: InChI=1S/C15H22N6O/c1-3-10-7-17-15(16)18-14(10)20-6-5-13-11(8-20)12(9-22)19-21(13)4-2/h7,22H,3-6,8-9H2,1-2H3,(H2,16,17,18)
• InChIKey: YUXCXKQQPDTXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-amino-5-ethylpyrimidin-4-yl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC Traditional name: [5-(2-amino-5-ethylpyrimidin-4-yl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• Synonyms: [5-(2-amino-5-ethylpyrimidin-4-yl)-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011012
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.08735156
• LogD (pH = 7.4): 0.9729728
• Log P: 1.1145384
• Molar Refractivity: 99.6088 cm^3
• Polarizability: 31.61822 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.37
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4