N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-ethylpyrimidin-2-amine

• ChemBase ID: 509573
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(N(Cc2ccccc2)C)c(CNc2ncc(cn2)CC)cccn1
• Canonical SMILES: CCc1cnc(nc1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H23N5/c1-3-16-12-22-20(23-13-16)24-14-18-10-7-11-21-19(18)25(2)15-17-8-5-4-6-9-17/h4-13H,3,14-15H2,1-2H3,(H,22,23,24)
• InChIKey: PDGJSKVTEMDGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-ethylpyrimidin-2-amine
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-ethylpyrimidin-2-amine
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4026573
• LogD (pH = 7.4): 4.069361
• Log P: 4.093065
• Molar Refractivity: 104.3147 cm^3
• Polarizability: 38.24477 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: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -5.11
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7