3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 673477
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: c1(sc(nn1)Cc1cc(c(cc1)OC)OC)NC(=O)NCc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)Cc1nnc(s1)NC(=O)NCc1ccccn1
• InChI: InChI=1S/C18H19N5O3S/c1-25-14-7-6-12(9-15(14)26-2)10-16-22-23-18(27-16)21-17(24)20-11-13-5-3-4-8-19-13/h3-9H,10-11H2,1-2H3,(H2,20,21,23,24)
• InChIKey: OKLKYGJTUSUCHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(pyridin-2-ylmethyl)urea
• Synonyms: N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-N'-(pyridin-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Polarizability: 38.41803 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.317986
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7727809
• LogD (pH = 7.4): 1.7899885
• Log P: 1.7907174
• Molar Refractivity: 103.3214 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 1.69
• LOG S: -2.15