6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxamide

• ChemBase ID: 391547
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: N1(c2nc(C(=O)N)cnc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)N)C
• InChI: InChI=1S/C15H18N6O/c1-9(2)3-13-18-4-10-7-21(8-12(10)19-13)14-6-17-5-11(20-14)15(16)22/h4-6,9H,3,7-8H2,1-2H3,(H2,16,22)
• InChIKey: PAVHYKFLPXNWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18822
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1003643
• LogD (pH = 7.4): 1.1004313
• Log P: 1.1004326
• Molar Refractivity: 82.9029 cm^3
• Polarizability: 30.589458 Å^3
• Polar Surface Area: 97.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.12
• Polar Surface Area: 97.89 Å^2
• Rotatable Bonds: 4