6-(2-aminoethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

• ChemBase ID: 621175
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(cc(nc1)CCN)NCCc1ccc(cc1)OC
• Canonical SMILES: NCCc1ncnc(c1)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C15H20N4O/c1-20-14-4-2-12(3-5-14)7-9-17-15-10-13(6-8-16)18-11-19-15/h2-5,10-11H,6-9,16H2,1H3,(H,17,18,19)
• InChIKey: GLHWSKPUXZMVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6048359
• LogD (pH = 7.4): -0.6922004
• Log P: 1.4166873
• Molar Refractivity: 81.711 cm^3
• Polarizability: 30.521385 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -1.72
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 7