N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 817580
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: c1(ncc(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)cn1)N1CCOCC1
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H26N6O2/c1-21-2-3-23-11-14(8-15(23)12-21)20-16(24)13-9-18-17(19-10-13)22-4-6-25-7-5-22/h9-10,14-15H,2-8,11-12H2,1H3,(H,20,24)/t14-,15-/m0/s1
• InChIKey: UHHXJSKTZVOMHO-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-morpholin-4-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.786108
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.36599
• LogD (pH = 7.4): -1.6268642
• Log P: -0.43388572
• Molar Refractivity: 96.4525 cm^3
• Polarizability: 36.204777 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.9
• LOG S: -2.27
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3