1-(pyrimidin-2-yl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

• ChemBase ID: 369340
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(nc(on1)CN1CCN(c2ncccn2)CCC1)c1sccc1
• Canonical SMILES: c1cnc(nc1)N1CCCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C16H18N6OS/c1-4-13(24-11-1)15-19-14(23-20-15)12-21-7-3-8-22(10-9-21)16-17-5-2-6-18-16/h1-2,4-6,11H,3,7-10,12H2
• InChIKey: UCVGEQNPFVAWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-(pyrimidin-2-yl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• Synonyms: 1-(2-pyrimidinyl)-4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.182605
• LogD (pH = 7.4): 2.352729
• Log P: 2.4370663
• Molar Refractivity: 104.8691 cm^3
• Polarizability: 35.208054 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 1.51
• LOG S: -2.36