1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 766304
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n12c(nc(cc1N1CCN(C(=O)c3[nH]ccc3)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCN(CC1)C(=O)c1ccc[nH]1)C(C)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)16-12-18(25-17(21-16)11-14(3)22-25)23-7-9-24(10-8-23)19(26)15-5-4-6-20-15/h4-6,11-13,20H,7-10H2,1-3H3
• InChIKey: UGTOIPRYAUQYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 5-isopropyl-2-methyl-7-[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2842777
• LogD (pH = 7.4): 2.2846386
• Log P: 2.2846437
• Molar Refractivity: 111.468 cm^3
• Polarizability: 37.51598 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.2
• LOG S: -3.25
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 3