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

• ChemBase ID: 695871
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1N(C)CCCCC1)C2)C)C
• Canonical SMILES: CN1CCCCCC1C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H24N4O2/c1-11-17-13-10-20(9-12(13)15(21)19(11)3)16(22)14-7-5-4-6-8-18(14)2/h14H,4-10H2,1-3H3
• InChIKey: HUROXYUNKCFFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-(1-methylazepane-2-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2,3-dimethyl-6-(1-methylazepane-2-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2,3-dimethyl-6-[(1-methyl-2-azepanyl)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): -2.9329896
• LogD (pH = 7.4): -1.1655248
• Log P: -0.16285829
• Molar Refractivity: 85.395 cm^3
• Polarizability: 32.456524 Å^3
• Polar Surface Area: 56.22 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: 1.06
• LOG S: -2.33
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 1