3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)propan-1-ol

• ChemBase ID: 492439
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: n12c(cc(nc1ccn2)CC)N(CCCO)C
• Canonical SMILES: OCCCN(c1cc(CC)nc2n1ncc2)C
• InChI: InChI=1S/C12H18N4O/c1-3-10-9-12(15(2)7-4-8-17)16-11(14-10)5-6-13-16/h5-6,9,17H,3-4,7-8H2,1-2H3
• InChIKey: BRXJUWNJZAEZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)propan-1-ol
• IUPAC Traditional name: 3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)propan-1-ol
• Synonyms: 3-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0520221
• LogD (pH = 7.4): 1.0520706
• Log P: 1.0520712
• Molar Refractivity: 77.8316 cm^3
• Polarizability: 25.117554 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -2.03
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 5