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

• ChemBase ID: 710541
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1nc[nH]c1C
• Canonical SMILES: O=c1[nH]c(NCc2nc[nH]c2C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H17N5O2/c1-10-13(20-9-19-10)7-18-17-21-14-8-24-15-5-3-2-4-11(15)6-12(14)16(23)22-17/h2-5,9H,6-8H2,1H3,(H,19,20)(H2,18,21,22,23)
• InChIKey: VUASCXZHTQOQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.012335
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.030177275
• LogD (pH = 7.4): 0.76901567
• Log P: 0.86917454
• Molar Refractivity: 89.7358 cm^3
• Polarizability: 33.45536 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.24
• LOG S: -2.62
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 3