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

• ChemBase ID: 681922
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)CCn1ccnc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-20-7-8-24(13)10-9-23(2)19-21-16-12-26-17-6-4-3-5-14(17)11-15(16)18(25)22-19/h3-8H,9-12H2,1-2H3,(H,21,22,25)
• InChIKey: XILPCSGQFCLVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.2168 cm^3
• Polarizability: 37.052933 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.991402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2259371
• LogD (pH = 7.4): 1.0222491
• Log P: 1.1579212

供应商提供(Chembridge)

• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.1