N-[(4-fluorophenyl)methyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 830715
• Molecular Formular: C19H18FN5O
• Molecular Mass: 351.3775232
• Monoisotopic Mass: 351.14953844
• SMILES: C(=O)(N(Cc1ncccc1)Cc1ccc(F)cc1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN5O/c1-21-19-23-10-15(11-24-19)18(26)25(13-17-4-2-3-9-22-17)12-14-5-7-16(20)8-6-14/h2-11H,12-13H2,1H3,(H,21,23,24)
• InChIKey: IUCUEIKYCCXNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-(4-fluorobenzyl)-2-(methylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.809103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9369872
• LogD (pH = 7.4): 1.9545113
• Log P: 1.9547397
• Molar Refractivity: 98.4964 cm^3
• Polarizability: 35.99905 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -0.89
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6