3-{[4-({1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol

• ChemBase ID: 426711
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(n(cnn1)CCOC)C(Nc1nc(nc(c1)C)Nc1cc(O)ccc1)C
• Canonical SMILES: COCCn1cnnc1C(Nc1cc(C)nc(n1)Nc1cccc(c1)O)C
• InChI: InChI=1S/C18H23N7O2/c1-12-9-16(21-13(2)17-24-19-11-25(17)7-8-27-3)23-18(20-12)22-14-5-4-6-15(26)10-14/h4-6,9-11,13,26H,7-8H2,1-3H3,(H2,20,21,22,23)
• InChIKey: WGFMVCRUDLJSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-({1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
• IUPAC Traditional name: 3-{[4-({1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
• Synonyms: 3-{[4-({1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630782
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.41619825
• LogD (pH = 7.4): 1.4554294
• Log P: 1.5276705
• Molar Refractivity: 105.7789 cm^3
• Polarizability: 38.153126 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.64
• LOG S: -2.56
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 8