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

• ChemBase ID: 382436
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)c1ccc(Cn2nc(cc2C)C)cc1)C)C
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C21H23N5O2/c1-13-9-14(2)26(23-13)10-16-5-7-17(8-6-16)20(27)25-11-18-19(12-25)22-15(3)24(4)21(18)28/h5-9H,10-12H2,1-4H3
• InChIKey: GGVKFSWAUAKFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]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)methyl]benzoyl}-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]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): 0.7734214
• LogD (pH = 7.4): 0.77615625
• Log P: 0.77619123
• Molar Refractivity: 119.4054 cm^3
• Polarizability: 39.826824 Å^3
• Polar Surface Area: 70.8 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: 0.93
• LOG S: -2.75
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3