{4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]oxan-4-yl}methanol

• ChemBase ID: 651178
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: n12c(cc(nc1ccn2)CC)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1cc(CC)nc2n1ncc2)C
• InChI: InChI=1S/C16H24N4O2/c1-3-13-10-15(20-14(18-13)4-7-17-20)19(2)11-16(12-21)5-8-22-9-6-16/h4,7,10,21H,3,5-6,8-9,11-12H2,1-2H3
• InChIKey: IQKPGPNSQBVUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• IUPAC Traditional name: {4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• Synonyms: (4-{[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2011822
• LogD (pH = 7.4): 1.2012295
• Log P: 1.20123
• Molar Refractivity: 96.1402 cm^3
• Polarizability: 32.45532 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.52
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 5