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

• ChemBase ID: 774236
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=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)19-17(25)15-7-16-18-8-12(2-5-24)9-23(16)20-15/h7-9,13-14,24H,2-6,10-11H2,1H3,(H,19,25)/t13-,14-/m0/s1
• InChIKey: QVJNQSONESWDSL-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-2-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-2-carboxamide
• Synonyms: 6-(2-hydroxyethyl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.004265
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3939357
• LogD (pH = 7.4): -1.6473364
• Log P: -0.49181622
• Molar Refractivity: 105.2536 cm^3
• Polarizability: 35.81262 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: -2.52
• LOG S: -0.87
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 4