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

• ChemBase ID: 557419
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: N1(c2nc(C(=O)N3CCN(CC3)C)cnc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C20H27N7O/c1-14(2)8-18-22-9-15-12-27(13-17(15)23-18)19-11-21-10-16(24-19)20(28)26-6-4-25(3)5-7-26/h9-11,14H,4-8,12-13H2,1-3H3
• InChIKey: QLFYEZCZMKYHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.23403497
• LogD (pH = 7.4): 1.3300381
• Log P: 1.3989482
• Molar Refractivity: 108.7464 cm^3
• Polarizability: 40.577427 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.02
• LOG S: -3.31
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4