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

• ChemBase ID: 658995
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n12c(cc(nc1ccn2)CC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CCc1cc(N(CCC(c2ccccc2)O)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H22N4O/c1-3-15-13-18(22-17(20-15)9-11-19-22)21(2)12-10-16(23)14-7-5-4-6-8-14/h4-9,11,13,16,23H,3,10,12H2,1-2H3
• InChIKey: UBQVIROWYOOKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8362625
• LogD (pH = 7.4): 2.8363109
• Log P: 2.8363113
• Molar Refractivity: 102.1144 cm^3
• Polarizability: 34.700752 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.02
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 6