6-({[2-(dimethylamino)-1,3-thiazol-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: 765970
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1nc(sc1)N(C)C
• Canonical SMILES: CN(c1scc(n1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C18H19N5O2S/c1-23(2)18-20-12(10-26-18)8-19-17-21-14-9-25-15-6-4-3-5-11(15)7-13(14)16(24)22-17/h3-6,10H,7-9H2,1-2H3,(H2,19,21,22,24)
• InChIKey: BELUKJBKHNOBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.009558
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.230989
• LogD (pH = 7.4): 2.2297225
• Log P: 2.2391698
• Molar Refractivity: 100.7416 cm^3
• Polarizability: 37.4887 Å^3
• Polar Surface Area: 78.85 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: 1.48
• LOG S: -3.16
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4