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

• ChemBase ID: 513179
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(nc(cc(n1)C)NCc1n(cnn1)CCOC)c1c(O)cccc1
• Canonical SMILES: COCCn1cnnc1CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H20N6O2/c1-12-9-15(18-10-16-22-19-11-23(16)7-8-25-2)21-17(20-12)13-5-3-4-6-14(13)24/h3-6,9,11,24H,7-8,10H2,1-2H3,(H,18,20,21)
• InChIKey: INLKGCRQCSBCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 108.2639 cm^3
• Polarizability: 35.836277 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.352508
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.90855616
• LogD (pH = 7.4): 0.87550974
• Log P: 1.0724407

供应商提供(Chembridge)

• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 1.3
• LOG S: -1.92