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

• ChemBase ID: 314264
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: N1(c2nc(C(=O)N3CCN(CC3)C)cnc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H23N7O/c1-3-16-20-8-13-11-25(12-15(13)21-16)17-10-19-9-14(22-17)18(26)24-6-4-23(2)5-7-24/h8-10H,3-7,11-12H2,1-2H3
• InChIKey: ZBTAAIZMHBGYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazine-1-carbonyl)pyrazine
• Synonyms: 2-ethyl-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): -0.4941472
• LogD (pH = 7.4): 0.6018679
• Log P: 0.67077816
• Molar Refractivity: 99.5968 cm^3
• Polarizability: 36.904186 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.85
• LOG S: -2.36
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3