N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 769501
• Molecular Formular: C16H17N5O2S2
• Molecular Mass: 375.46848
• Monoisotopic Mass: 375.08236681
• SMILES: c1(c(snn1)CNC(=O)c1oc(cc1)CSc1ncccn1)C(C)C
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H17N5O2S2/c1-10(2)14-13(25-21-20-14)8-19-15(22)12-5-4-11(23-12)9-24-16-17-6-3-7-18-16/h3-7,10H,8-9H2,1-2H3,(H,19,22)
• InChIKey: DEDQXNYHERWCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6965632
• LogD (pH = 7.4): 2.696632
• Log P: 2.6966329
• Molar Refractivity: 98.9741 cm^3
• Polarizability: 36.651234 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.38
• LOG S: -3.12
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 7