N-[2-(2,3-dimethoxyphenyl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 522886
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: n1c(c(C(=O)NCCc2c(c(OC)ccc2)OC)cnc1c1cnccc1)O
• Canonical SMILES: COc1c(CCNC(=O)c2cnc(nc2O)c2cccnc2)cccc1OC
• InChI: InChI=1S/C20H20N4O4/c1-27-16-7-3-5-13(17(16)28-2)8-10-22-19(25)15-12-23-18(24-20(15)26)14-6-4-9-21-11-14/h3-7,9,11-12H,8,10H2,1-2H3,(H,22,25)(H,23,24,26)
• InChIKey: FUNRDCDUDZCMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dimethoxyphenyl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dimethoxyphenyl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(2,3-dimethoxyphenyl)ethyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751902
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7744687
• LogD (pH = 7.4): 2.7821612
• Log P: 2.7824514
• Molar Refractivity: 114.54 cm^3
• Polarizability: 39.69471 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.98
• LOG S: -3.66
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 7