1-[3-(1,3-thiazole-2-carbonyl)pyridin-2-yl]-1,4-diazepan-6-ol

• ChemBase ID: 535428
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: c1(c(N2CC(O)CNCC2)nccc1)C(=O)c1nccs1
• Canonical SMILES: OC1CNCCN(C1)c1ncccc1C(=O)c1nccs1
• InChI: InChI=1S/C14H16N4O2S/c19-10-8-15-4-6-18(9-10)13-11(2-1-3-16-13)12(20)14-17-5-7-21-14/h1-3,5,7,10,15,19H,4,6,8-9H2
• InChIKey: ZCXBUEFHJULIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,3-thiazole-2-carbonyl)pyridin-2-yl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[3-(1,3-thiazole-2-carbonyl)pyridin-2-yl]-1,4-diazepan-6-ol
• Synonyms: [2-(6-hydroxy-1,4-diazepan-1-yl)pyridin-3-yl](1,3-thiazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2021093
• LogD (pH = 7.4): -0.6600506
• Log P: 0.78750217
• Molar Refractivity: 80.6222 cm^3
• Polarizability: 30.680832 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.48
• LOG S: -0.002
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3