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

• ChemBase ID: 522146
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: N1(C(=O)c2c(nccc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cccnc1C)C
• InChI: InChI=1S/C17H20N4O/c1-11(2)7-16-19-8-13-9-21(10-15(13)20-16)17(22)14-5-4-6-18-12(14)3/h4-6,8,11H,7,9-10H2,1-3H3
• InChIKey: PYSUKYVUKAAVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine
• IUPAC Traditional name: 2-methyl-3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine
• Synonyms: 2-isobutyl-6-[(2-methylpyridin-3-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7456821
• LogD (pH = 7.4): 1.7896172
• Log P: 1.7902089
• Molar Refractivity: 85.0746 cm^3
• Polarizability: 32.07106 Å^3
• Polar Surface Area: 58.98 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: 0.26
• LOG S: -2.89
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3