2-tert-butyl-6-{furo[3,2-c]pyridin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 430481
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: N1(c2c3c(occ3)ccn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1nccc2c1cco2)(C)C
• InChI: InChI=1S/C17H18N4O/c1-17(2,3)16-19-8-11-9-21(10-13(11)20-16)15-12-5-7-22-14(12)4-6-18-15/h4-8H,9-10H2,1-3H3
• InChIKey: TUSPKTPYFPWION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-{furo[3,2-c]pyridin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-tert-butyl-6-{furo[3,2-c]pyridin-4-yl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-tert-butyl-6-furo[3,2-c]pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6378665
• LogD (pH = 7.4): 3.839752
• Log P: 3.8430858
• Molar Refractivity: 85.1204 cm^3
• Polarizability: 32.993465 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -2.8
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2