6-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 790609
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c12c(ncn(c1=O)CCCn1c(ncc1)CC)cn(n2)C
• Canonical SMILES: CCc1nccn1CCCn1cnc2c(c1=O)nn(c2)C
• InChI: InChI=1S/C14H18N6O/c1-3-12-15-5-8-19(12)6-4-7-20-10-16-11-9-18(2)17-13(11)14(20)21/h5,8-10H,3-4,6-7H2,1-2H3
• InChIKey: NZBAJYIKKOUIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 6-[3-(2-ethylimidazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: 6-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: -0.85
• LOG S: -1.87
• Polar Surface Area: 70.53 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44185662
• LogD (pH = 7.4): 0.35459134
• Log P: 0.55261546
• Molar Refractivity: 92.201 cm^3
• Polarizability: 29.142162 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5