1-{5-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 699398
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C17H19N3O3S/c1-10(21)14-3-4-15(24-14)17(23)20-7-5-12(6-8-20)13-9-16(22)19-11(2)18-13/h3-4,9,12H,5-8H2,1-2H3,(H,18,19,22)
• InChIKey: RFBCZTLRKUJUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(5-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.125361
• LogD (pH = 7.4): 2.125362
• Log P: 2.125373
• Molar Refractivity: 91.9774 cm^3
• Polarizability: 34.30825 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -2.92
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3