2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 576101
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2/c1-12-19-16-11-21(10-15(16)18(22)20-12)9-13-6-7-23-17-5-3-2-4-14(17)8-13/h2-5,13H,6-11H2,1H3,(H,19,20,22)
• InChIKey: WXXSBYVSBHYOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.20563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9230053
• LogD (pH = 7.4): 0.7494061
• Log P: 1.0027196
• Molar Refractivity: 89.4816 cm^3
• Polarizability: 34.060818 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -3.9
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2