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

• ChemBase ID: 589100
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)C)CCC1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C16H22N4O3/c1-10-17-14-9-20(8-13(14)16(23)18(10)3)15(22)12-5-4-6-19(7-12)11(2)21/h12H,4-9H2,1-3H3
• InChIKey: SUPWNLVIXACKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-acetylpiperidine-3-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-(1-acetylpiperidine-3-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-[(1-acetyl-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): -1.6918244
• LogD (pH = 7.4): -1.6918203
• Log P: -1.6918203
• Molar Refractivity: 85.3212 cm^3
• Polarizability: 32.187393 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.21
• LOG S: -2.65
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 1