1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol

• ChemBase ID: 378732
• Molecular Formular: C13H19N5O2S
• Molecular Mass: 309.38726
• Monoisotopic Mass: 309.12594587
• SMILES: c1(nc(cs1)CO)N1CC(CN(Cc2ncc[nH]2)CC1)O
• Canonical SMILES: OCc1csc(n1)N1CCN(CC(C1)O)Cc1ncc[nH]1
• InChI: InChI=1S/C13H19N5O2S/c19-8-10-9-21-13(16-10)18-4-3-17(5-11(20)6-18)7-12-14-1-2-15-12/h1-2,9,11,19-20H,3-8H2,(H,14,15)
• InChIKey: UIYVKAZLUBGSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol
• Synonyms: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.594846
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.265253
• LogD (pH = 7.4): -0.4085392
• Log P: -0.36559123
• Molar Refractivity: 80.369 cm^3
• Polarizability: 30.645151 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.68
• LOG S: 0.51
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4