6-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase ID: 715932
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C14H16N4O2S/c1-9-17-12(7-21-9)14(20)18-4-2-3-10(6-18)11-5-13(19)16-8-15-11/h5,7-8,10H,2-4,6H2,1H3,(H,15,16,19)
• InChIKey: SRBFEFMQCZVPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• Synonyms: 6-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3633021
• LogD (pH = 7.4): 1.3632872
• Log P: 1.3633077
• Molar Refractivity: 79.3993 cm^3
• Polarizability: 29.685888 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.46
• LOG S: -1.48
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 2