1-(3-methylpyridin-4-yl)-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-diazepane

• ChemBase ID: 864567
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H24N4OS/c1-3-5-17-20-15(13-24-17)18(23)22-9-4-8-21(10-11-22)16-6-7-19-12-14(16)2/h6-7,12-13H,3-5,8-11H2,1-2H3
• InChIKey: HAHIBPZHKJBMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-4-yl)-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-methylpyridin-4-yl)-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-diazepane
• Synonyms: 1-(3-methyl-4-pyridinyl)-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6935312
• LogD (pH = 7.4): 1.753732
• Log P: 2.677999
• Molar Refractivity: 97.7331 cm^3
• Polarizability: 36.481144 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: 1.51
• LOG S: -3.0
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4