N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 581585
• Molecular Formular: C16H24N8O2
• Molecular Mass: 360.41416
• Monoisotopic Mass: 360.20222205
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2nnn(c2)CCC2CCCCN2)nc(c1)O
• InChI: InChI=1S/C16H24N8O2/c17-13-9-15(25)21-14(20-13)4-7-19-16(26)12-10-24(23-22-12)8-5-11-3-1-2-6-18-11/h9-11,18H,1-8H2,(H,19,26)(H3,17,20,21,25)
• InChIKey: XZOBDKRNCURHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.629874
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.971948
• LogD (pH = 7.4): -2.4420924
• Log P: 0.08590166
• Molar Refractivity: 109.1188 cm^3
• Polarizability: 36.02798 Å^3
• Polar Surface Area: 143.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -1.41
• LOG S: -1.93
• Polar Surface Area: 143.87 Å^2
• Rotatable Bonds: 7