N-ethyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidin-4-amine

• ChemBase ID: 360948
• Molecular Formular: C13H21N5
• Molecular Mass: 247.33934
• Monoisotopic Mass: 247.1796957
• SMILES: c1(nc(ccn1)NCC)N1CC2N(CC1)CCC2
• Canonical SMILES: CCNc1ccnc(n1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C13H21N5/c1-2-14-12-5-6-15-13(16-12)18-9-8-17-7-3-4-11(17)10-18/h5-6,11H,2-4,7-10H2,1H3,(H,14,15,16)
• InChIKey: VSUUWGXKIDEHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidin-4-amine
• IUPAC Traditional name: N-ethyl-2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}pyrimidin-4-amine
• Synonyms: N-ethyl-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 27.455254 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9495242
• LogD (pH = 7.4): 0.14469925
• Log P: 1.5732931
• Molar Refractivity: 75.6141 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -2.03