N-ethyl-5-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)pyrimidin-2-amine

• ChemBase ID: 368152
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: c1(ncc(cn1)CN(CCc1ncccc1)C)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C15H21N5/c1-3-16-15-18-10-13(11-19-15)12-20(2)9-7-14-6-4-5-8-17-14/h4-6,8,10-11H,3,7,9,12H2,1-2H3,(H,16,18,19)
• InChIKey: XEHYIQQPFVYFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[methyl(2-pyridin-2-ylethyl)amino]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2532479
• LogD (pH = 7.4): 0.52642083
• Log P: 1.3247896
• Molar Refractivity: 82.7863 cm^3
• Polarizability: 30.871891 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: 0.17
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7