N-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 464682
• Molecular Formular: C18H14F2N4O3
• Molecular Mass: 372.3255664
• Monoisotopic Mass: 372.10339677
• SMILES: n1c(c(C(=O)NCc2c(c(c(cc2)OC)F)F)cnc1c1cnccc1)O
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C18H14F2N4O3/c1-27-13-5-4-10(14(19)15(13)20)8-23-17(25)12-9-22-16(24-18(12)26)11-3-2-6-21-7-11/h2-7,9H,8H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: PTYVHOWTJXJASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-(2,3-difluoro-4-methoxybenzyl)-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.745064
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9901955
• LogD (pH = 7.4): 2.9978843
• Log P: 2.9981775
• Molar Refractivity: 103.7546 cm^3
• Polarizability: 34.773117 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.24
• LOG S: -3.83
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 5