1-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-3-phenylpropan-2-ol

• ChemBase ID: 834875
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c(cc(nc1C)CCN)NCC(Cc1ccccc1)O
• Canonical SMILES: NCCc1cc(NCC(Cc2ccccc2)O)nc(n1)C
• InChI: InChI=1S/C16H22N4O/c1-12-19-14(7-8-17)10-16(20-12)18-11-15(21)9-13-5-3-2-4-6-13/h2-6,10,15,21H,7-9,11,17H2,1H3,(H,18,19,20)
• InChIKey: ISJFIPVYEHCVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-3-phenylpropan-2-ol
• IUPAC Traditional name: 1-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-3-phenylpropan-2-ol
• Synonyms: 1-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-3-phenylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.772273
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8025403
• LogD (pH = 7.4): -0.55293924
• Log P: 1.5886315
• Molar Refractivity: 85.8347 cm^3
• Polarizability: 32.230408 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.29
• LOG S: -1.38
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 7