6-[methyl(pyrazin-2-ylmethyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 328538
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(Cc1nccnc1)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)Cc1cnccn1
• InChI: InChI=1S/C18H17N5O2/c1-23(10-13-9-19-6-7-20-13)18-21-15-11-25-16-5-3-2-4-12(16)8-14(15)17(24)22-18/h2-7,9H,8,10-11H2,1H3,(H,21,22,24)
• InChIKey: UIAVGKDWHMCDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[methyl(pyrazin-2-ylmethyl)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(pyrazin-2-ylmethyl)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(pyrazin-2-ylmethyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.972808
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.60248333
• LogD (pH = 7.4): 0.6043905
• Log P: 0.61471444
• Molar Refractivity: 92.6122 cm^3
• Polarizability: 34.91979 Å^3
• Polar Surface Area: 79.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.41
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3