N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]morpholine-2-carboxamide

• ChemBase ID: 437354
• Molecular Formular: C10H17N5O2S
• Molecular Mass: 271.33928
• Monoisotopic Mass: 271.11029581
• SMILES: s1c(nnc1CCCNC(=O)C1OCCNC1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)C1CNCCO1
• InChI: InChI=1S/C10H17N5O2S/c11-10-15-14-8(18-10)2-1-3-13-9(16)7-6-12-4-5-17-7/h7,12H,1-6H2,(H2,11,15)(H,13,16)
• InChIKey: AYUHUCGNLADEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]morpholine-2-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]morpholine-2-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.992098
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.544694
• LogD (pH = 7.4): -1.8482144
• Log P: -1.3510222
• Molar Refractivity: 69.2156 cm^3
• Polarizability: 25.932756 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.99
• LOG S: -0.79
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 5