6-(1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase ID: 669390
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c28-20-11-17(22-14-23-20)16-7-4-10-26(13-16)21-12-18(15-5-2-1-3-6-15)25-19-8-9-24-27(19)21/h1-3,5-6,8-9,11-12,14,16H,4,7,10,13H2,(H,22,23,28)
• InChIKey: WRZRJWXCDMAGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)pyrimidin-4-ol
• Synonyms: 6-[1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3972645
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8076997
• LogD (pH = 7.4): 3.80774
• Log P: 3.8077447
• Molar Refractivity: 117.4121 cm^3
• Polarizability: 41.284584 Å^3
• Polar Surface Area: 79.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.23
• Polar Surface Area: 79.44 Å^2
• Rotatable Bonds: 3