2,2-dimethyl-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]thiomorpholin-3-one

• ChemBase ID: 588428
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: N1C(C(=O)N2CCN(c3cc(ncc3)C)CCC2)CSC(C1=O)(C)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-13-11-14(5-6-19-13)21-7-4-8-22(10-9-21)16(23)15-12-25-18(2,3)17(24)20-15/h5-6,11,15H,4,7-10,12H2,1-3H3,(H,20,24)
• InChIKey: OREXHJHCQKWZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]thiomorpholin-3-one
• IUPAC Traditional name: 2,2-dimethyl-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]thiomorpholin-3-one
• Synonyms: 2,2-dimethyl-5-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-3-thiomorpholinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.999037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.028411
• LogD (pH = 7.4): -0.8337041
• Log P: 0.33027402
• Molar Refractivity: 100.5783 cm^3
• Polarizability: 38.47117 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.41
• LOG S: -2.19
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2