2-(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}azetidin-3-yl)pyridine

• ChemBase ID: 646129
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: c1(c(nns1)C(C)C)CN1CC(C1)c1ncccc1
• Canonical SMILES: CC(c1nnsc1CN1CC(C1)c1ccccn1)C
• InChI: InChI=1S/C14H18N4S/c1-10(2)14-13(19-17-16-14)9-18-7-11(8-18)12-5-3-4-6-15-12/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: CNDSSOMOBHHLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}azetidin-3-yl)pyridine
• IUPAC Traditional name: 2-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]azetidin-3-yl}pyridine
• Synonyms: 2-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1746426
• LogD (pH = 7.4): 2.4905064
• Log P: 2.6167893
• Molar Refractivity: 77.1965 cm^3
• Polarizability: 29.478174 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -0.34
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4