6-({[1-(propan-2-yl)-1H-imidazol-2-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: 468540
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1n(ccn1)C(C)C
• Canonical SMILES: O=c1[nH]c(NCc2nccn2C(C)C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H21N5O2/c1-12(2)24-8-7-20-17(24)10-21-19-22-15-11-26-16-6-4-3-5-13(16)9-14(15)18(25)23-19/h3-8,12H,9-11H2,1-2H3,(H2,21,22,23,25)
• InChIKey: TYQQOMGWPVMCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.007726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1259335
• LogD (pH = 7.4): 1.6329274
• Log P: 1.6583668
• Molar Refractivity: 98.4994 cm^3
• Polarizability: 37.126472 Å^3
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.51
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4