7-(4-chlorophenyl)-2-(6-hydroxypyrimidin-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 569174
• Molecular Formular: C17H14ClN5O2
• Molecular Mass: 355.77836
• Monoisotopic Mass: 355.08360239
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)c1cc(ncn1)O
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ncnc(c1)O
• InChI: InChI=1S/C17H14ClN5O2/c18-11-3-1-9(2-4-11)10-5-12-15(17(25)19-7-10)23-16(22-12)13-6-14(24)21-8-20-13/h1-4,6,8,10H,5,7H2,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: KTUDBDMVIXNVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorophenyl)-2-(6-hydroxypyrimidin-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7-(4-chlorophenyl)-2-(6-hydroxypyrimidin-4-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7-(4-chlorophenyl)-2-(6-hydroxypyrimidin-4-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.228985
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4436023
• LogD (pH = 7.4): 2.3920941
• Log P: 2.444317
• Molar Refractivity: 103.6177 cm^3
• Polarizability: 35.29999 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.69
• LOG S: -4.44
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 2