N-[4-(methylamino)butyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase ID: 632427
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCCCCNC
• Canonical SMILES: CNCCCCNC(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C12H16N4O2S/c1-13-4-2-3-5-14-11(18)9-8-10(17)15-12-16(9)6-7-19-12/h6-8,13H,2-5H2,1H3,(H,14,18)
• InChIKey: KUTHECQFLLTLOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(methylamino)butyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[4-(methylamino)butyl]-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• Synonyms: N-[4-(methylamino)butyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.108998
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3833115
• LogD (pH = 7.4): -2.7821553
• Log P: -0.15821059
• Molar Refractivity: 76.2719 cm^3
• Polarizability: 28.683922 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.82
• LOG S: -1.85
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 6