1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 832652
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: c12n(nc(c1)C(=O)N1CC(O)(CO)CCC1)c(cc(n2)C)C
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C15H20N4O3/c1-10-6-11(2)19-13(16-10)7-12(17-19)14(21)18-5-3-4-15(22,8-18)9-20/h6-7,20,22H,3-5,8-9H2,1-2H3
• InChIKey: RXYYGNZFSJWZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3231282
• LogD (pH = 7.4): -0.32312426
• Log P: -0.3231239
• Molar Refractivity: 91.7 cm^3
• Polarizability: 30.388428 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.77
• LOG S: -1.22
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 2