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

• ChemBase ID: 544649
• Molecular Formular: C13H18N6O2S
• Molecular Mass: 322.38602
• Monoisotopic Mass: 322.12119485
• SMILES: c1(nc(cs1)CO)N1CC(CN(c2nc(ccn2)N)CC1)O
• Canonical SMILES: OCc1csc(n1)N1CCN(CC(C1)O)c1nccc(n1)N
• InChI: InChI=1S/C13H18N6O2S/c14-11-1-2-15-12(17-11)18-3-4-19(6-10(21)5-18)13-16-9(7-20)8-22-13/h1-2,8,10,20-21H,3-7H2,(H2,14,15,17)
• InChIKey: HGPNDTSUFITDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.867272
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.88230526
• LogD (pH = 7.4): 0.19203043
• Log P: 0.36716667
• Molar Refractivity: 85.5973 cm^3
• Polarizability: 30.997759 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.87
• LOG S: -0.81
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 3