5-ethyl-7-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 487388
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1CC2N(CC1)CCCC2
• Canonical SMILES: CCc1cc(N2CCN3C(C2)CCCC3)n2c(n1)ccn2
• InChI: InChI=1S/C16H23N5/c1-2-13-11-16(21-15(18-13)6-7-17-21)20-10-9-19-8-4-3-5-14(19)12-20/h6-7,11,14H,2-5,8-10,12H2,1H3
• InChIKey: GNMJPRQHZGGWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-7-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5-ethyl-7-{octahydropyrido[1,2-a]piperazin-2-yl}pyrazolo[1,5-a]pyrimidine
• Synonyms: 2-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.05381798
• LogD (pH = 7.4): 1.7131443
• Log P: 2.4394662
• Molar Refractivity: 94.5362 cm^3
• Polarizability: 31.926006 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -2.48
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2