7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 517267
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@H]2[C@@H](C1)NCCC2)C
• Canonical SMILES: Cc1cc(N2C[C@@H]3[C@H](C2)CCCN3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H23N5/c1-10-7-15(21-16(18-10)11(2)12(3)19-21)20-8-13-5-4-6-17-14(13)9-20/h7,13-14,17H,4-6,8-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: PTWZANUGXZTKDD-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 2,3,5-trimethyl-7-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5305951
• LogD (pH = 7.4): -0.54564977
• Log P: 1.660627
• Molar Refractivity: 94.2565 cm^3
• Polarizability: 31.765509 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -1.96
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 1