2-(2-methylpropyl)-6-[(2S)-oxolane-2-carbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 521726
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(C(=O)[C@H]2OCCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)[C@@H]1CCCO1)C
• InChI: InChI=1S/C15H21N3O2/c1-10(2)6-14-16-7-11-8-18(9-12(11)17-14)15(19)13-4-3-5-20-13/h7,10,13H,3-6,8-9H2,1-2H3/t13-/m0/s1
• InChIKey: MNPOSMDBPSPXQC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-6-[(2S)-oxolane-2-carbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-(2-methylpropyl)-6-[(2S)-oxolane-2-carbonyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-isobutyl-6-[(2S)-tetrahydrofuran-2-ylcarbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.84863
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4137667
• LogD (pH = 7.4): 1.4138333
• Log P: 1.4138341
• Molar Refractivity: 75.7092 cm^3
• Polarizability: 29.16991 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.04
• LOG S: -2.55
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3