6-[(1-acetylpiperidin-4-yl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 845430
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Nc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H22N4O3/c1-12(24)23-8-6-14(7-9-23)20-19-21-16-11-26-17-5-3-2-4-13(17)10-15(16)18(25)22-19/h2-5,14H,6-11H2,1H3,(H2,20,21,22,25)
• InChIKey: MDKKGACHRPAMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-acetylpiperidin-4-yl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC Traditional name: 6-[(1-acetylpiperidin-4-yl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• Synonyms: 2-[(1-acetylpiperidin-4-yl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.014685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19718459
• LogD (pH = 7.4): 0.22602016
• Log P: 0.23583871
• Molar Refractivity: 97.2632 cm^3
• Polarizability: 36.821423 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.96
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2