1-(4-methyl-2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase ID: 861247
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: c1(c(nc(nc1)NCCc1ncnn1C)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCc1ncnn1C
• InChI: InChI=1S/C12H16N6O/c1-8-10(9(2)19)6-14-12(17-8)13-5-4-11-15-7-16-18(11)3/h6-7H,4-5H2,1-3H3,(H,13,14,17)
• InChIKey: GAUCCFCCQDDTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865631
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.33641806
• LogD (pH = 7.4): -0.3337244
• Log P: -0.33369
• Molar Refractivity: 84.5729 cm^3
• Polarizability: 26.116932 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.39
• LOG S: -1.65
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5