6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 784038
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: c12c(=O)n(c(nc1CN(C2)CC1(O)CNCCOC1)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)CC1(O)CNCCOC1
• InChI: InChI=1S/C14H22N4O3/c1-10-16-12-6-18(5-11(12)13(19)17(10)2)8-14(20)7-15-3-4-21-9-14/h15,20H,3-9H2,1-2H3
• InChIKey: OLWXJMWYLOEKRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.291229
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.524454
• LogD (pH = 7.4): -3.8799565
• Log P: -2.0776124
• Molar Refractivity: 78.8575 cm^3
• Polarizability: 30.427094 Å^3
• Polar Surface Area: 77.4 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 2
• Log P: -0.46
• LOG S: -1.01
• Polar Surface Area: 79.62 Å^2