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

• ChemBase ID: 476116
• Molecular Formular: C16H21N5OS2
• Molecular Mass: 363.50084
• Monoisotopic Mass: 363.11875232
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cnc(nc1)SCCC)N(C)C
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C16H21N5OS2/c1-4-5-23-15-18-7-10(8-19-15)11-6-13(22)17-9-12-14(11)24-16(20-12)21(2)3/h7-8,11H,4-6,9H2,1-3H3,(H,17,22)
• InChIKey: NPNJWYGLMRPHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.468139
• LogD (pH = 7.4): 2.468386
• Log P: 2.4683897
• Molar Refractivity: 99.0239 cm^3
• Polarizability: 37.201897 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.94
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5