3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}benzonitrile

• ChemBase ID: 577718
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: N1(C(=O)c2cc(C#N)ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H18N4O/c1-18(2,3)17-20-9-14-10-22(11-15(14)21-17)16(23)13-6-4-5-12(7-13)8-19/h4-7,9H,10-11H2,1-3H3
• InChIKey: MYVAXMOERQETQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}benzonitrile
• IUPAC Traditional name: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}benzonitrile
• Synonyms: 3-[(2-tert-butyl-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): 3.075231
• LogD (pH = 7.4): 3.0752666
• Log P: 3.075267
• Molar Refractivity: 88.2875 cm^3
• Polarizability: 33.030064 Å^3
• Polar Surface Area: 69.88 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: 0.4
• LOG S: -2.04
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 2