N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 693856
• Molecular Formular: C15H16F2N4O2
• Molecular Mass: 322.3099464
• Monoisotopic Mass: 322.12413221
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1c(F)ccc(c1F)OC
• InChI: InChI=1S/C15H16F2N4O2/c1-3-18-15-20-6-9(7-21-15)14(22)19-8-10-11(16)4-5-12(23-2)13(10)17/h4-7H,3,8H2,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: ZBDDLIKTKBVMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-(2,6-difluoro-3-methoxybenzyl)-2-(ethylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.486031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4845401
• LogD (pH = 7.4): 1.4846282
• Log P: 1.4846296
• Molar Refractivity: 83.0944 cm^3
• Polarizability: 29.644054 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.88
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6