2,3-dimethyl-6-(1-propanoylpiperidine-3-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 492493
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)CC)CCC1)C2)C)C
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H24N4O3/c1-4-15(22)20-7-5-6-12(8-20)16(23)21-9-13-14(10-21)18-11(2)19(3)17(13)24/h12H,4-10H2,1-3H3
• InChIKey: HGWQLZBYIHQTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-(1-propanoylpiperidine-3-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2,3-dimethyl-6-(1-propanoylpiperidine-3-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2,3-dimethyl-6-[(1-propionyl-3-piperidinyl)carbonyl]-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): -0.9912879
• LogD (pH = 7.4): -0.99128443
• Log P: -0.99128443
• Molar Refractivity: 89.9481 cm^3
• Polarizability: 34.018707 Å^3
• Polar Surface Area: 73.29 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: 0.32
• LOG S: -3.21
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2