4-[6-(propan-2-yl)pyrimidin-4-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 772438
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2cc(ncn2)C(C)C)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc(c1)C(C)C)c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-14(2)18-10-20(24-13-23-18)25-6-7-27-21-17(12-25)8-16(9-19(21)26)15-4-3-5-22-11-15/h3-5,8-11,13-14,26H,6-7,12H2,1-2H3
• InChIKey: QZUIYRCTOGLHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(propan-2-yl)pyrimidin-4-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(6-isopropylpyrimidin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(6-isopropylpyrimidin-4-yl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601477
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2586052
• LogD (pH = 7.4): 3.6386068
• Log P: 3.6483936
• Molar Refractivity: 105.3243 cm^3
• Polarizability: 40.839508 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.79
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3