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

• ChemBase ID: 840817
• Molecular Formular: C18H16ClN5O2
• Molecular Mass: 369.80494
• Monoisotopic Mass: 369.09925246
• SMILES: n1c(N2Cc3c(c(cc(c3)c3ncc(cc3)Cl)O)OCC2)ccnc1N
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1ccnc(n1)N
• InChI: InChI=1S/C18H16ClN5O2/c19-13-1-2-14(22-9-13)11-7-12-10-24(16-3-4-21-18(20)23-16)5-6-26-17(12)15(25)8-11/h1-4,7-9,25H,5-6,10H2,(H2,20,21,23)
• InChIKey: OOKRTYWFTYIVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.82
• LOG S: -3.45
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 100.6106 cm^3
• Polarizability: 38.4149 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.457065
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8148634
• LogD (pH = 7.4): 2.8855472
• Log P: 3.1132565