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

• ChemBase ID: 476021
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c12c(ncn(c1=O)CCc1ncccc1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCc1ccccn1
• InChI: InChI=1S/C13H13N5O/c1-17-8-11-12(16-17)13(19)18(9-15-11)7-5-10-4-2-3-6-14-10/h2-4,6,8-9H,5,7H2,1H3
• InChIKey: CNBLAYDXLQSDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[2-(pyridin-2-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-6-[2-(pyridin-2-yl)ethyl]pyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: 2-methyl-6-[2-(2-pyridinyl)ethyl]-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5434794
• LogD (pH = 7.4): 0.58682966
• Log P: 0.58741355
• Molar Refractivity: 82.9604 cm^3
• Polarizability: 25.96666 Å^3
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.86
• LOG S: -0.34
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 3