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

• ChemBase ID: 491067
• Molecular Formular: C20H22N6OS
• Molecular Mass: 394.49328
• Monoisotopic Mass: 394.15758035
• SMILES: n1c(NC(=O)N2CCN(c3cc(ncc3)C)CCC2)snc1c1ccccc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N6OS/c1-15-14-17(8-9-21-15)25-10-5-11-26(13-12-25)20(27)23-19-22-18(24-28-19)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3,(H,22,23,24,27)
• InChIKey: UETXAEDYCAHCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2473545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.097254
• LogD (pH = 7.4): 2.3203595
• Log P: 3.3753777
• Molar Refractivity: 123.1458 cm^3
• Polarizability: 41.787506 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.58
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3