N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 597827
• Molecular Formular: C15H20N6O3
• Molecular Mass: 332.3577
• Monoisotopic Mass: 332.15968853
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C15H20N6O3/c1-10-7-14(22)18-13(17-10)4-5-16-15(23)12-9-21(20-19-12)8-11-3-2-6-24-11/h7,9,11H,2-6,8H2,1H3,(H,16,23)(H,17,18,22)
• InChIKey: ZLVLOHZMBYUASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.245582
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.46976045
• LogD (pH = 7.4): -0.47513145
• Log P: -0.46968374
• Molar Refractivity: 98.4853 cm^3
• Polarizability: 32.17759 Å^3
• Polar Surface Area: 110.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.83
• LOG S: -1.37
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 6