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

• ChemBase ID: 551353
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: N1(C(=O)c2ccncc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1ccncc1
• InChI: InChI=1S/C16H18N4O/c1-16(2,3)15-18-8-12-9-20(10-13(12)19-15)14(21)11-4-6-17-7-5-11/h4-8H,9-10H2,1-3H3
• InChIKey: BVIIOMDERCFDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridine
• IUPAC Traditional name: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridine
• Synonyms: 2-tert-butyl-6-isonicotinoyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9850992
• LogD (pH = 7.4): 1.9878515
• Log P: 1.9878868
• Molar Refractivity: 80.409 cm^3
• Polarizability: 30.305307 Å^3
• Polar Surface Area: 58.98 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: -0.48
• LOG S: -2.16
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2