1-(pyrimidin-2-yl)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepane

• ChemBase ID: 729742
• Molecular Formular: C17H17N5OS2
• Molecular Mass: 371.47978
• Monoisotopic Mass: 371.08745219
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H17N5OS2/c23-16(13-12-25-15(20-13)14-4-1-11-24-14)21-7-3-8-22(10-9-21)17-18-5-2-6-19-17/h1-2,4-6,11-12H,3,7-10H2
• InChIKey: NSLCDHFLYORIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6690917
• LogD (pH = 7.4): 2.6712472
• Log P: 2.671275
• Molar Refractivity: 109.782 cm^3
• Polarizability: 37.37059 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.69
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3