N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 680596
• Molecular Formular: C15H20N6OS
• Molecular Mass: 332.4239
• Monoisotopic Mass: 332.14193029
• SMILES: c1(sc(nn1)C)NC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C15H20N6OS/c1-11-10-13(4-5-16-11)20-6-3-7-21(9-8-20)15(22)17-14-19-18-12(2)23-14/h4-5,10H,3,6-9H2,1-2H3,(H,17,19,22)
• InChIKey: LNGDTAOADPRXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-(2-methylpyridin-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.329001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8289235
• LogD (pH = 7.4): -0.63448054
• Log P: 0.40890887
• Molar Refractivity: 92.4849 cm^3
• Polarizability: 33.32705 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.64
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2