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

• ChemBase ID: 398308
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: N1(C(=O)c2c(C#N)cccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C18H18N4O/c1-12(2)7-17-20-9-14-10-22(11-16(14)21-17)18(23)15-6-4-3-5-13(15)8-19/h3-6,9,12H,7,10-11H2,1-2H3
• InChIKey: RDIWZFGQXZFCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.676794
• LogD (pH = 7.4): 2.6768606
• Log P: 2.6768613
• Molar Refractivity: 88.3616 cm^3
• Polarizability: 33.033424 Å^3
• Polar Surface Area: 69.88 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: 0.17
• LOG S: -3.15
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 3