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

• ChemBase ID: 862129
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1c(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H20N4O2/c1-13-4-2-3-5-16(13)14-10-15-12-24(18-6-7-22-20(21)23-18)8-9-26-19(15)17(25)11-14/h2-7,10-11,25H,8-9,12H2,1H3,(H2,21,22,23)
• InChIKey: UHKNEMPFXJRUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.3759 cm^3
• Polarizability: 39.192764 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.6461525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.556537
• LogD (pH = 7.4): 3.62809
• Log P: 3.8544552

供应商提供(Chembridge)

• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.14