N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 842994
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CNC(=O)c2nnn(c2)CCC2CCCCN2)nc(n1)C
• InChI: InChI=1S/C16H23N7O2/c1-11-19-13(8-15(24)20-11)9-18-16(25)14-10-23(22-21-14)7-5-12-4-2-3-6-17-12/h8,10,12,17H,2-7,9H2,1H3,(H,18,25)(H,19,20,24)
• InChIKey: NESOXSASXJGOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.482506
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.8068974
• LogD (pH = 7.4): -2.2674649
• Log P: 0.19418783
• Molar Refractivity: 103.997 cm^3
• Polarizability: 34.79681 Å^3
• Polar Surface Area: 117.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.75
• LOG S: -1.53
• Polar Surface Area: 117.85 Å^2
• Rotatable Bonds: 6