2-ethyl-2-{[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}butan-1-ol

• ChemBase ID: 839193
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: n12c(nc(cc1N(CC(CO)(CC)CC)C)c1ccccc1)cc(n2)C
• Canonical SMILES: CCC(CN(c1cc(nc2n1nc(c2)C)c1ccccc1)C)(CO)CC
• InChI: InChI=1S/C21H28N4O/c1-5-21(6-2,15-26)14-24(4)20-13-18(17-10-8-7-9-11-17)22-19-12-16(3)23-25(19)20/h7-13,26H,5-6,14-15H2,1-4H3
• InChIKey: QHECBHOBRITNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-{[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}butan-1-ol
• IUPAC Traditional name: 2-ethyl-2-{[methyl({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}butan-1-ol
• Synonyms: 2-ethyl-2-{[methyl(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2451024
• LogD (pH = 7.4): 4.2454195
• Log P: 4.2454233
• Molar Refractivity: 115.9302 cm^3
• Polarizability: 41.61657 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.36
• LOG S: -5.49
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 7