7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 653381
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c12c(=O)[nH]c(nc1CCN(CC1(O)CNCCOC1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)CC1(O)CNCCOC1
• InChI: InChI=1S/C15H24N4O3/c1-11-17-13-3-6-19(5-2-12(13)14(20)18-11)9-15(21)8-16-4-7-22-10-15/h16,21H,2-10H2,1H3,(H,17,18,20)
• InChIKey: FGKVGKXNRSJKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653558
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.919635
• LogD (pH = 7.4): -4.166213
• Log P: -2.6663754
• Molar Refractivity: 83.5812 cm^3
• Polarizability: 32.260918 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.37
• LOG S: -2.07
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 2