6-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 427295
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H23N5O2/c1-2-18-21-9-11-25(18)10-5-8-22-20-23-16-13-27-17-7-4-3-6-14(17)12-15(16)19(26)24-20/h3-4,6-7,9,11H,2,5,8,10,12-13H2,1H3,(H2,22,23,24,26)
• InChIKey: SIJWXFDKOJNNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]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-{[3-(2-ethylimidazol-1-yl)propyl]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-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.028116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.749179
• LogD (pH = 7.4): 1.5650747
• Log P: 1.6765257
• Molar Refractivity: 103.4144 cm^3
• Polarizability: 38.890675 Å^3
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.65
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6