4-methyl-5-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pentane-1,4-diol

• ChemBase ID: 369491
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n12c(nc(cc1NCC(O)(CCCO)C)c1ccccc1)cc(n2)C
• Canonical SMILES: OCCCC(CNc1cc(nc2n1nc(c2)C)c1ccccc1)(O)C
• InChI: InChI=1S/C19H24N4O2/c1-14-11-18-21-16(15-7-4-3-5-8-15)12-17(23(18)22-14)20-13-19(2,25)9-6-10-24/h3-5,7-8,11-12,20,24-25H,6,9-10,13H2,1-2H3
• InChIKey: LIRZAEXWQKTZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pentane-1,4-diol
• IUPAC Traditional name: 4-methyl-5-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pentane-1,4-diol
• Synonyms: 4-methyl-5-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]pentane-1,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.656634
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9166257
• LogD (pH = 7.4): 1.9169456
• Log P: 1.9169497
• Molar Refractivity: 108.9794 cm^3
• Polarizability: 38.524544 Å^3
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.03
• LOG S: -3.42
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 7