4-(6-cyclopropylpyrimidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 783056
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2cc(C3CC3)ncn2)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc(c1)C1CC1)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c26-19-9-16(15-2-1-5-22-11-15)8-17-12-25(6-7-27-21(17)19)20-10-18(14-3-4-14)23-13-24-20/h1-2,5,8-11,13-14,26H,3-4,6-7,12H2
• InChIKey: NHNPMICQFLNMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.60147
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8343267
• LogD (pH = 7.4): 3.1759076
• Log P: 3.1846678
• Molar Refractivity: 103.5221 cm^3
• Polarizability: 40.106766 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: 2.0
• LOG S: -3.54
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3