4-({[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}methyl)-2-methoxyphenol

• ChemBase ID: 594690
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1c(cc(nc1C)CCN)NCc1cc(c(cc1)O)OC
• Canonical SMILES: NCCc1cc(NCc2ccc(c(c2)OC)O)nc(n1)C
• InChI: InChI=1S/C15H20N4O2/c1-10-18-12(5-6-16)8-15(19-10)17-9-11-3-4-13(20)14(7-11)21-2/h3-4,7-8,20H,5-6,9,16H2,1-2H3,(H,17,18,19)
• InChIKey: YTBMWGYAJKPQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}methyl)-2-methoxyphenol
• IUPAC Traditional name: 4-({[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}methyl)-2-methoxyphenol
• Synonyms: 4-({[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}methyl)-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.087199
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9131589
• LogD (pH = 7.4): -0.66347045
• Log P: 1.0061321
• Molar Refractivity: 83.5613 cm^3
• Polarizability: 31.127737 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.57
• LOG S: -0.78
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 6