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

• ChemBase ID: 730744
• Molecular Formular: C13H21N7O
• Molecular Mass: 291.35214
• Monoisotopic Mass: 291.18075833
• SMILES: n1c(c(c(nc1N)C)CC)NCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C13H21N7O/c1-4-10-9(2)17-13(14)18-12(10)15-7-11-19-16-8-20(11)5-6-21-3/h8H,4-7H2,1-3H3,(H3,14,15,17,18)
• InChIKey: VKOYPSNMCCSRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.400917
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8332472
• LogD (pH = 7.4): -0.5836923
• Log P: -0.048390154
• Molar Refractivity: 85.1605 cm^3
• Polarizability: 29.737015 Å^3
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -2.65
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 7