5-(3-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase ID: 396736
• Molecular Formular: C12H15N5O3S
• Molecular Mass: 309.3442
• Monoisotopic Mass: 309.08956037
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C12H15N5O3S/c13-11-14-6-3-4-17(5-8(6)21-11)9(18)2-1-7-10(19)16-12(20)15-7/h7H,1-5H2,(H2,13,14)(H2,15,16,19,20)
• InChIKey: WAHSQJPTTBAESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione
• Synonyms: 5-[3-(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)-3-oxopropyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6320505
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1791635
• LogD (pH = 7.4): -1.1562985
• Log P: -1.1534561
• Molar Refractivity: 74.4566 cm^3
• Polarizability: 28.19839 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.58
• LOG S: -1.42
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 3