6-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-3-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 472366
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: c12c(cnn1cc(cn2)CN1[C@H]2[C@@H](CC1)CNC2)c1ccccc1
• Canonical SMILES: N1C[C@H]2[C@@H](C1)N(CC2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-2-4-15(5-3-1)17-10-22-24-13-14(8-21-19(17)24)12-23-7-6-16-9-20-11-18(16)23/h1-5,8,10,13,16,18,20H,6-7,9,11-12H2/t16-,18+/m0/s1
• InChIKey: QBCUOEAYCAGPBQ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-3-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 6-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-3-phenylpyrazolo[1,5-a]pyrimidine
• Synonyms: 6-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylmethyl]-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7904683
• LogD (pH = 7.4): -1.2088492
• Log P: 1.8311839
• Molar Refractivity: 105.4283 cm^3
• Polarizability: 37.869217 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: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -0.96
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3