N-[(2-ethoxyphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 635408
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(ncc(C(=O)NCc2c(OCC)cccc2)cn1)c1cnccc1
• Canonical SMILES: CCOc1ccccc1CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-2-25-17-8-4-3-6-14(17)11-23-19(24)16-12-21-18(22-13-16)15-7-5-9-20-10-15/h3-10,12-13H,2,11H2,1H3,(H,23,24)
• InChIKey: RAGGGOIBCVVAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-(2-ethoxybenzyl)-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0130005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0487752
• LogD (pH = 7.4): 2.0569887
• Log P: 2.0570955
• Molar Refractivity: 105.776 cm^3
• Polarizability: 36.548534 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -3.71
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6