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

• ChemBase ID: 700457
• Molecular Formular: C13H13N7O2S
• Molecular Mass: 331.35302
• Monoisotopic Mass: 331.08514369
• SMILES: n1c(noc1CN(C(=O)Nc1nc(ns1)C)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)Nc1snc(n1)C
• InChI: InChI=1S/C13H13N7O2S/c1-8-15-12(23-19-8)17-13(21)20(2)7-10-16-11(18-22-10)9-5-3-4-6-14-9/h3-6H,7H2,1-2H3,(H,15,17,19,21)
• InChIKey: GQYQVFZDNZLJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226273
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1374013
• LogD (pH = 7.4): 2.13679
• Log P: 2.1374152
• Molar Refractivity: 95.9484 cm^3
• Polarizability: 31.113491 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.15
• LOG S: -3.06
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 4