7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5-propylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 334199
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(n2c(nc(c1)CCC)ccn2)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: CCCc1nc2ccnn2c(c1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C16H23N5/c1-2-4-13-9-16(21-15(19-13)6-8-18-21)20-10-12-5-3-7-17-14(12)11-20/h6,8-9,12,14,17H,2-5,7,10-11H2,1H3/t12-,14+/m0/s1
• InChIKey: UHPLYAKLQVMPIC-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5-propylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-propylpyrazolo[1,5-a]pyrimidine
• Synonyms: 7-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-5-propylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0293128
• LogD (pH = 7.4): -0.039406996
• Log P: 2.16094
• Molar Refractivity: 93.8517 cm^3
• Polarizability: 31.925938 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -2.08
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3