6-methyl-N-(1,3-thiazol-2-ylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 570233
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1nccs1
• Canonical SMILES: Cc1nc(NCc2nccs2)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C17H16N4OS/c1-11-20-14-10-22-15-5-3-2-4-12(15)8-13(14)17(21-11)19-9-16-18-6-7-23-16/h2-7H,8-10H2,1H3,(H,19,20,21)
• InChIKey: PGITVEQDIRXQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-(1,3-thiazol-2-ylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC Traditional name: 6-methyl-N-(1,3-thiazol-2-ylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• Synonyms: 2-methyl-N-(1,3-thiazol-2-ylmethyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.220129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.943241
• LogD (pH = 7.4): 3.0109847
• Log P: 3.0119205
• Molar Refractivity: 91.2348 cm^3
• Polarizability: 33.801376 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -5.31
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 3