6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 746134
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)c1ccc(n2nc(cc2C)C)cc1)C)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C20H21N5O2/c1-12-9-13(2)25(22-12)16-7-5-15(6-8-16)19(26)24-10-17-18(11-24)21-14(3)23(4)20(17)27/h5-9H,10-11H2,1-4H3
• InChIKey: KRZMRHDULRETFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7083602
• LogD (pH = 7.4): 0.70966
• Log P: 0.70967656
• Molar Refractivity: 104.2511 cm^3
• Polarizability: 38.73517 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.27
• LOG S: -2.93
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 2