1-[2-(pyridin-4-yl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 757277
• Molecular Formular: C10H11N5OS
• Molecular Mass: 249.29224
• Monoisotopic Mass: 249.068431
• SMILES: c1(scnn1)NC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1nncs1)NCCc1ccncc1
• InChI: InChI=1S/C10H11N5OS/c16-9(14-10-15-13-7-17-10)12-6-3-8-1-4-11-5-2-8/h1-2,4-5,7H,3,6H2,(H2,12,14,15,16)
• InChIKey: QXJWMEGVUNMDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.25073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23954228
• LogD (pH = 7.4): 0.353527
• Log P: 0.3558447
• Molar Refractivity: 66.5096 cm^3
• Polarizability: 23.88932 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -1.28
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4