1-[(5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]pyrrolidine

• ChemBase ID: 522522
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-20(2,3)19-21-10-14-11-24(13-16(14)22-19)18(25)17-7-6-15(26-17)12-23-8-4-5-9-23/h6-7,10H,4-5,8-9,11-13H2,1-3H3
• InChIKey: NSSMYPREKBNEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]pyrrolidine
• IUPAC Traditional name: 1-[(5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]pyrrolidine
• Synonyms: 2-tert-butyl-6-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.082620524
• LogD (pH = 7.4): 1.8411002
• Log P: 2.4599319
• Molar Refractivity: 100.918 cm^3
• Polarizability: 38.08257 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.73
• LOG S: -2.41
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4