ethyl 4-[4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-amido]piperidine-1-carboxylate

• ChemBase ID: 760611
• Molecular Formular: C16H21N7O4
• Molecular Mass: 375.38244
• Monoisotopic Mass: 375.16550219
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C16H21N7O4/c1-2-27-16(26)22-5-3-11(4-6-22)20-14(24)12-7-18-13(21-15(12)25)8-23-10-17-9-19-23/h7,9-11H,2-6,8H2,1H3,(H,20,24)(H,18,21,25)
• InChIKey: SNSSBUPJOKEZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.780225
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.14008673
• LogD (pH = 7.4): 0.14012387
• Log P: 0.1403023
• Molar Refractivity: 107.2871 cm^3
• Polarizability: 35.37118 Å^3
• Polar Surface Area: 135.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.89
• LOG S: -2.49
• Polar Surface Area: 135.36 Å^2
• Rotatable Bonds: 6