2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-1-phenylethan-1-ol

• ChemBase ID: 345391
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(cc(nc1C)CCN)NCC(c1ccccc1)O
• Canonical SMILES: NCCc1cc(NCC(c2ccccc2)O)nc(n1)C
• InChI: InChI=1S/C15H20N4O/c1-11-18-13(7-8-16)9-15(19-11)17-10-14(20)12-5-3-2-4-6-12/h2-6,9,14,20H,7-8,10,16H2,1H3,(H,17,18,19)
• InChIKey: GAGOBSGWTCICAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-1-phenylethan-1-ol
• IUPAC Traditional name: 2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-1-phenylethanol
• Synonyms: 2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.104119
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.075616
• LogD (pH = 7.4): -0.82719165
• Log P: 1.314332
• Molar Refractivity: 81.0797 cm^3
• Polarizability: 30.461052 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.03
• LOG S: -1.06
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6