1-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}-1H-1,2,4-triazole

• ChemBase ID: 512021
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccccc1n1ncnc1)C
• InChI: InChI=1S/C19H20N6O/c1-13(2)7-18-21-8-14-9-24(10-16(14)23-18)19(26)15-5-3-4-6-17(15)25-12-20-11-22-25/h3-6,8,11-13H,7,9-10H2,1-2H3
• InChIKey: YAUSVEDAOFGLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}-1,2,4-triazole
• Synonyms: 2-isobutyl-6-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0615022
• LogD (pH = 7.4): 2.061665
• Log P: 2.0616672
• Molar Refractivity: 100.1758 cm^3
• Polarizability: 37.401478 Å^3
• Polar Surface Area: 76.8 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: 0.07
• LOG S: -3.11
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4