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

• ChemBase ID: 824280
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C18H17N5O2S/c1-25-12-4-2-10(3-5-12)17-21-7-11(8-22-17)13-6-15(24)20-9-14-16(13)26-18(19)23-14/h2-5,7-8,13H,6,9H2,1H3,(H2,19,23)(H,20,24)
• InChIKey: PZNRYKJQEHKLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-[2-(4-methoxyphenyl)pyrimidin-5-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 2-amino-8-[2-(4-methoxyphenyl)pyrimidin-5-yl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 2-amino-8-[2-(4-methoxyphenyl)pyrimidin-5-yl]-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7426751
• LogD (pH = 7.4): 1.7584136
• Log P: 1.7586186
• Molar Refractivity: 109.1433 cm^3
• Polarizability: 37.69271 Å^3
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.397143

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -3.31
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 3