4-(4-methylpiperazin-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pentan-1-one

• ChemBase ID: 429639
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: N1(C(=O)CCC(N2CCN(CC2)C)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)N1Cc2c(C1)cnc(n2)CC(C)C)C
• InChI: InChI=1S/C20H33N5O/c1-15(2)11-19-21-12-17-13-25(14-18(17)22-19)20(26)6-5-16(3)24-9-7-23(4)8-10-24/h12,15-16H,5-11,13-14H2,1-4H3
• InChIKey: LFTBZWSVIGWPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pentan-1-one
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pentan-1-one
• Synonyms: 2-isobutyl-6-[4-(4-methylpiperazin-1-yl)pentanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4224414
• LogD (pH = 7.4): 0.31278867
• Log P: 1.6868985
• Molar Refractivity: 105.3218 cm^3
• Polarizability: 40.72354 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.3
• LOG S: -3.39
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6