1-(3-{[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

• ChemBase ID: 421221
• Molecular Formular: C19H22ClN5O
• Molecular Mass: 371.86388
• Monoisotopic Mass: 371.15128803
• SMILES: n1c(nc2c(c1NCCCN1C(=O)CCC1)CNC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc(NCCCN2CCCC2=O)c2c(n1)CNC2
• InChI: InChI=1S/C19H22ClN5O/c20-14-6-4-13(5-7-14)18-23-16-12-21-11-15(16)19(24-18)22-8-2-10-25-9-1-3-17(25)26/h4-7,21H,1-3,8-12H2,(H,22,23,24)
• InChIKey: GSYCDWCAXOUIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.75124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.017196765
• LogD (pH = 7.4): 1.7044384
• Log P: 2.1540117
• Molar Refractivity: 114.7769 cm^3
• Polarizability: 39.662403 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.73
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6