6-(2-aminoethyl)-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

• ChemBase ID: 697049
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(cc(nc1C)CCN)NCc1c(OC)cccc1
• Canonical SMILES: NCCc1cc(NCc2ccccc2OC)nc(n1)C
• InChI: InChI=1S/C15H20N4O/c1-11-18-13(7-8-16)9-15(19-11)17-10-12-5-3-4-6-14(12)20-2/h3-6,9H,7-8,10,16H2,1-2H3,(H,17,18,19)
• InChIKey: OUOKCEHVCCDTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-(2-methoxybenzyl)-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.165121
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.634455
• LogD (pH = 7.4): -0.39180008
• Log P: 1.7494824
• Molar Refractivity: 81.5804 cm^3
• Polarizability: 30.519611 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -1.48
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6