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

• ChemBase ID: 435459
• Molecular Formular: C14H23N7O
• Molecular Mass: 305.37872
• Monoisotopic Mass: 305.19640839
• SMILES: c1(nc(nc(c1C)CC)N)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(c1nc(N)nc(c1C)CC)C
• InChI: InChI=1S/C14H23N7O/c1-5-11-10(2)13(18-14(15)17-11)20(3)8-12-19-16-9-21(12)6-7-22-4/h9H,5-8H2,1-4H3,(H2,15,17,18)
• InChIKey: ZRFAYBWZLYGNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N4-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N4,5-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-ethyl-N4-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N4,5-dimethylpyrimidine-2,4-diamine
• Synonyms: 6-ethyl-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: 17.777407
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8649446
• LogD (pH = 7.4): 0.4477806
• Log P: 0.84284276
• Molar Refractivity: 89.4212 cm^3
• Polarizability: 31.569149 Å^3
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -1.91
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 7