4-(2-aminopyrimidin-4-yl)-7-(1,3-benzothiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 823926
• Molecular Formular: C20H17N5O2S
• Molecular Mass: 391.44628
• Monoisotopic Mass: 391.11029581
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(c1nc(ncc1)N)C2
• Canonical SMILES: Nc1nccc(n1)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H17N5O2S/c21-20-22-6-5-17(24-20)25-7-8-27-18-13(11-25)9-12(10-15(18)26)19-23-14-3-1-2-4-16(14)28-19/h1-6,9-10,26H,7-8,11H2,(H2,21,22,24)
• InChIKey: XHSJZLGWMQUUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopyrimidin-4-yl)-7-(1,3-benzothiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(2-aminopyrimidin-4-yl)-7-(1,3-benzothiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(2-aminopyrimidin-4-yl)-7-(1,3-benzothiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.314614
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5607057
• LogD (pH = 7.4): 3.6296258
• Log P: 3.8588047
• Molar Refractivity: 119.3708 cm^3
• Polarizability: 42.046776 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.38
• LOG S: -4.94
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 2