2-(6-hydroxypyrimidin-4-yl)-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 569086
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1cc(ncn1)O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ncnc(c1)O
• InChI: InChI=1S/C18H17N5O3/c1-26-12-4-2-3-10(5-12)11-6-13-16(18(25)19-8-11)23-17(22-13)14-7-15(24)21-9-20-14/h2-5,7,9,11H,6,8H2,1H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: JWMLHQYZSHOKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxypyrimidin-4-yl)-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(6-hydroxypyrimidin-4-yl)-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(6-hydroxypyrimidin-4-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.228975
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6818864
• LogD (pH = 7.4): 1.6303772
• Log P: 1.6826012
• Molar Refractivity: 105.2761 cm^3
• Polarizability: 35.9355 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.89
• LOG S: -3.38
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 3