4-[(2-aminopyrimidin-5-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 445467
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1cnc(nc1)N
• Canonical SMILES: Nc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H22N4O2/c1-14-4-2-3-5-18(14)16-8-17-13-25(6-7-27-20(17)19(26)9-16)12-15-10-23-21(22)24-11-15/h2-5,8-11,26H,6-7,12-13H2,1H3,(H2,22,23,24)
• InChIKey: CBFCMZGEAASMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645931
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2001843
• LogD (pH = 7.4): 3.0549958
• Log P: 3.0933506
• Molar Refractivity: 107.1765 cm^3
• Polarizability: 41.433117 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.87
• LOG S: -2.43
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3