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

• ChemBase ID: 509128
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cnc(nc1)COC)N1CCOCC1
• Canonical SMILES: COCc1ncc(cn1)C1CC(=O)NCc2c1sc(n2)N1CCOCC1
• InChI: InChI=1S/C17H21N5O3S/c1-24-10-14-18-7-11(8-19-14)12-6-15(23)20-9-13-16(12)26-17(21-13)22-2-4-25-5-3-22/h7-8,12H,2-6,9-10H2,1H3,(H,20,23)
• InChIKey: SQMRYEBVDBNIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.262748
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5721384
• LogD (pH = 7.4): 0.57231617
• Log P: 0.572319
• Molar Refractivity: 97.1495 cm^3
• Polarizability: 36.694756 Å^3
• Polar Surface Area: 89.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.56
• LOG S: -1.92
• Polar Surface Area: 89.47 Å^2
• Rotatable Bonds: 4