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

• ChemBase ID: 693700
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H20N4O/c1-20(2,3)19-22-10-14-11-24(12-17(14)23-19)18(25)16-6-4-5-13-9-21-8-7-15(13)16/h4-10H,11-12H2,1-3H3
• InChIKey: OVIDIWYEHRGKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}isoquinoline
• IUPAC Traditional name: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}isoquinoline
• Synonyms: 5-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9735904
• LogD (pH = 7.4): 2.9885616
• Log P: 2.9887567
• Molar Refractivity: 96.8592 cm^3
• Polarizability: 37.824085 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: 0.52
• LOG S: -2.07
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2