4-(4-amino-5-methylpyrimidin-2-yl)-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 662281
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: n1c(N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)ncc(c1N)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1ncc(c(n1)N)C
• InChI: InChI=1S/C20H19ClN4O2/c1-12-10-23-20(24-19(12)22)25-5-6-27-18-15(11-25)7-14(9-17(18)26)13-3-2-4-16(21)8-13/h2-4,7-10,26H,5-6,11H2,1H3,(H2,22,23,24)
• InChIKey: DZYCFUZHIBLICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.64134
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3244874
• LogD (pH = 7.4): 4.3487644
• Log P: 4.4585
• Molar Refractivity: 108.1807 cm^3
• Polarizability: 41.048485 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.37
• LOG S: -5.72
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2