N4-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N4,5-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 504685
• Molecular Formular: C12H19N7O
• Molecular Mass: 277.32556
• Monoisotopic Mass: 277.16510826
• SMILES: n1c(N(Cc2n(cnn2)CCOC)C)c(cnc1N)C
• Canonical SMILES: CN(c1nc(N)ncc1C)Cc1nncn1CCOC
• InChI: InChI=1S/C12H19N7O/c1-9-6-14-12(13)16-11(9)18(2)7-10-17-15-8-19(10)4-5-20-3/h6,8H,4-5,7H2,1-3H3,(H2,13,14,16)
• InChIKey: QDGSWBIIZHLHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.618935
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2132854
• LogD (pH = 7.4): -0.14515865
• Log P: 0.010936745
• Molar Refractivity: 80.2028 cm^3
• Polarizability: 27.981176 Å^3
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -2.13
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 6