3,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase ID: 656298
• Molecular Formular: C15H17N5O2S2
• Molecular Mass: 363.45778
• Monoisotopic Mass: 363.08236681
• SMILES: c12c(onc2C)nc(cc1C(=O)NCCCSc1sc(nn1)C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C15H17N5O2S2/c1-8-7-11(12-9(2)20-22-14(12)17-8)13(21)16-5-4-6-23-15-19-18-10(3)24-15/h7H,4-6H2,1-3H3,(H,16,21)
• InChIKey: MDPNQDLVCZNMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• Synonyms: 3,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}isoxazolo[5,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8119918
• LogD (pH = 7.4): 0.81199586
• Log P: 0.81199604
• Molar Refractivity: 95.7892 cm^3
• Polarizability: 35.5981 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -3.34
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6