2-({2-[4-(2-ethylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 426287
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: c1(nnn(c1)CCNc1[nH]c(=O)cc(n1)C)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1nnn(c1)CCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H18N8O/c1-3-13-17-7-11(8-18-13)12-9-23(22-21-12)5-4-16-15-19-10(2)6-14(24)20-15/h6-9H,3-5H2,1-2H3,(H2,16,19,20,24)
• InChIKey: IOVHXTXVXKDNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(2-ethylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-({2-[4-(2-ethylpyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl}amino)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-({2-[4-(2-ethylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101365
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.015876
• LogD (pH = 7.4): 1.034271
• Log P: 1.0425001
• Molar Refractivity: 100.7714 cm^3
• Polarizability: 33.966743 Å^3
• Polar Surface Area: 109.98 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: -0.59
• LOG S: -2.39
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 6