2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(piperidine-1-carbonyl)pyrazine

• ChemBase ID: 425420
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: N1(c2nc(C(=O)N3CCCCC3)cnc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H26N6O/c1-14(2)8-18-22-9-15-12-26(13-17(15)23-18)19-11-21-10-16(24-19)20(27)25-6-4-3-5-7-25/h9-11,14H,3-8,12-13H2,1-2H3
• InChIKey: IYIHXZHAPSKUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(piperidine-1-carbonyl)pyrazine
• Synonyms: 2-isobutyl-6-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3668509
• LogD (pH = 7.4): 2.366918
• Log P: 2.366919
• Molar Refractivity: 104.8383 cm^3
• Polarizability: 39.048576 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.11
• LOG S: -2.82
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4