ethyl 4-[4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-amido]piperidine-1-carboxylate

• ChemBase ID: 848241
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: n1c(c(C(=O)NC2CCN(C(=O)OCC)CC2)cnc1c1sccc1)O
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C17H20N4O4S/c1-2-25-17(24)21-7-5-11(6-8-21)19-15(22)12-10-18-14(20-16(12)23)13-4-3-9-26-13/h3-4,9-11H,2,5-8H2,1H3,(H,19,22)(H,18,20,23)
• InChIKey: FKVBRIDBMXVOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-amido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-amido]piperidine-1-carboxylate
• Synonyms: ethyl 4-({[4-hydroxy-2-(2-thienyl)pyrimidin-5-yl]carbonyl}amino)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.676338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.352203
• LogD (pH = 7.4): 2.3519828
• Log P: 2.352206
• Molar Refractivity: 107.3873 cm^3
• Polarizability: 36.938484 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.53
• LOG S: -3.25
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 5