N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 612289
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c12c(C(=O)N[C@H]3C[C@@H]4N(C3)CCN(C4)C)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C17H24N6O2/c1-21-3-4-22-10-13(6-14(22)11-21)20-17(25)15-8-19-23-9-12(2-5-24)7-18-16(15)23/h7-9,13-14,24H,2-6,10-11H2,1H3,(H,20,25)/t13-,14-/m0/s1
• InChIKey: HLSRYYJZPAGTRY-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-(2-hydroxyethyl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907046
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8514957
• LogD (pH = 7.4): -2.124886
• Log P: -0.87766653
• Molar Refractivity: 105.6256 cm^3
• Polarizability: 35.812675 Å^3
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.37
• LOG S: -1.85
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 4