N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase ID: 530482
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc(=O)nc2n1ccs2)C
• InChI: InChI=1S/C15H18N6O3S/c1-10(13-19-16-9-20(13)4-3-6-24-2)17-14(23)11-8-12(22)18-15-21(11)5-7-25-15/h5,7-10H,3-4,6H2,1-2H3,(H,17,23)
• InChIKey: YZOIPSGRXLCPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• Synonyms: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.660371
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.84709877
• LogD (pH = 7.4): -0.8469907
• Log P: -0.8469872
• Molar Refractivity: 96.4476 cm^3
• Polarizability: 35.217953 Å^3
• Polar Surface Area: 101.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.94
• LOG S: -2.35
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 7