6-ethyl-5-methyl-N4-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 835213
• Molecular Formular: C14H17N9
• Molecular Mass: 311.34508
• Monoisotopic Mass: 311.16069159
• SMILES: c1(nc([nH]n1)CNc1nc(nc(c1C)CC)N)c1nccnc1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C14H17N9/c1-3-9-8(2)12(21-14(15)19-9)18-7-11-20-13(23-22-11)10-6-16-4-5-17-10/h4-6H,3,7H2,1-2H3,(H,20,22,23)(H3,15,18,19,21)
• InChIKey: KPTJDOCQDUISHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-5-methyl-N4-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-ethyl-5-methyl-N4-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: 6-ethyl-5-methyl-N~4~-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.355446
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.51157874
• LogD (pH = 7.4): 0.70305496
• Log P: 0.854186
• Molar Refractivity: 99.662 cm^3
• Polarizability: 32.068436 Å^3
• Polar Surface Area: 131.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.64
• LOG S: -2.32
• Polar Surface Area: 131.18 Å^2
• Rotatable Bonds: 5