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

• ChemBase ID: 555213
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2cc(ncn2)N(C)C)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc(c1)N(C)C)c1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-15-6-4-5-7-18(15)16-10-17-13-26(8-9-28-22(17)19(27)11-16)21-12-20(25(2)3)23-14-24-21/h4-7,10-12,14,27H,8-9,13H2,1-3H3
• InChIKey: PHPBISKMHREZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645181
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3862274
• LogD (pH = 7.4): 4.5852637
• Log P: 4.7070966
• Molar Refractivity: 113.4716 cm^3
• Polarizability: 42.876476 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -5.11
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3