5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethylpiperidin-2-one

• ChemBase ID: 858443
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)CC1)CC)C2)C)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H22N4O3/c1-4-19-7-11(5-6-14(19)21)15(22)20-8-12-13(9-20)17-10(2)18(3)16(12)23/h11H,4-9H2,1-3H3
• InChIKey: BYGXFBXBOBDYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethylpiperidin-2-one
• IUPAC Traditional name: 5-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethylpiperidin-2-one
• Synonyms: 6-[(1-ethyl-6-oxo-3-piperidinyl)carbonyl]-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): -1.513811
• LogD (pH = 7.4): -1.5138068
• Log P: -1.5138068
• Molar Refractivity: 85.4241 cm^3
• Polarizability: 32.187393 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: -0.11
• LOG S: -2.74
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2