N-[(2-ethoxypyridin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 792797
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(ncc(C(=O)NCc2c(nccc2)OCC)cn1)Nc1ccccc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-2-26-18-14(7-6-10-20-18)11-21-17(25)15-12-22-19(23-13-15)24-16-8-4-3-5-9-16/h3-10,12-13H,2,11H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: FXQXJYSJHFEZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(2-ethoxy-3-pyridinyl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.728613
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.542542
• LogD (pH = 7.4): 2.5431488
• Log P: 2.5431585
• Molar Refractivity: 99.1106 cm^3
• Polarizability: 37.008636 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -3.69
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7