3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase ID: 844640
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: s1c(nnc1N)C(NC(=O)Nc1c(CN2CCOCC2)cccc1)C
• Canonical SMILES: O=C(NC(c1nnc(s1)N)C)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C16H22N6O2S/c1-11(14-20-21-15(17)25-14)18-16(23)19-13-5-3-2-4-12(13)10-22-6-8-24-9-7-22/h2-5,11H,6-10H2,1H3,(H2,17,21)(H2,18,19,23)
• InChIKey: TWJMKPNSPHDQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015464
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.030353444
• LogD (pH = 7.4): 0.7933197
• Log P: 0.820757
• Molar Refractivity: 100.05 cm^3
• Polarizability: 36.57909 Å^3
• Polar Surface Area: 105.4 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: 0.18
• LOG S: -3.31
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5