3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(pyrimidin-4-yl)ethyl]urea

• ChemBase ID: 832403
• Molecular Formular: C13H18N6O2S
• Molecular Mass: 322.38602
• Monoisotopic Mass: 322.12119485
• SMILES: c1(sc(nn1)CCOCC)NC(=O)NC(c1ncncc1)C
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C13H18N6O2S/c1-3-21-7-5-11-18-19-13(22-11)17-12(20)16-9(2)10-4-6-14-8-15-10/h4,6,8-9H,3,5,7H2,1-2H3,(H2,16,17,19,20)
• InChIKey: BHAMYWWUARVWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(pyrimidin-4-yl)ethyl]urea
• IUPAC Traditional name: 3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(pyrimidin-4-yl)ethyl]urea
• Synonyms: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-N'-(1-pyrimidin-4-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.314478
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5543163
• LogD (pH = 7.4): 0.55384314
• Log P: 0.55434555
• Molar Refractivity: 84.8896 cm^3
• Polarizability: 31.015684 Å^3
• Polar Surface Area: 101.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.39
• LOG S: -2.53
• Polar Surface Area: 101.92 Å^2
• Rotatable Bonds: 7