3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 780595
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(c2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1)CCc1scnc1C
• InChI: InChI=1S/C17H22N4OS/c1-14-16(23-13-19-14)3-4-17(22)21-10-2-9-20(11-12-21)15-5-7-18-8-6-15/h5-8,13H,2-4,9-12H2,1H3
• InChIKey: SLSABSDRUZJUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-pyridin-4-yl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.215778
• LogD (pH = 7.4): 0.361405
• Log P: 1.1991018
• Molar Refractivity: 92.5773 cm^3
• Polarizability: 34.915127 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.63
• LOG S: -2.15
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4