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

• ChemBase ID: 548390
• Molecular Formular: C21H20ClN5
• Molecular Mass: 377.87
• Monoisotopic Mass: 377.14072335
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: Clc1ccccc1C1CCN(C1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C21H20ClN5/c22-18-4-2-1-3-16(18)15-7-10-27(13-15)21-17-11-24-12-19(17)25-20(26-21)14-5-8-23-9-6-14/h1-6,8-9,15,24H,7,10-13H2
• InChIKey: UCWHGEKRVUCUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7830963
• LogD (pH = 7.4): 3.4689646
• Log P: 3.9111075
• Molar Refractivity: 118.9114 cm^3
• Polarizability: 41.544586 Å^3
• Polar Surface Area: 53.94 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: 2.14
• LOG S: -2.77
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3