N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 492806
• Molecular Formular: C19H15FN6O
• Molecular Mass: 362.3604032
• Monoisotopic Mass: 362.12913735
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C19H15FN6O/c1-26(11-17-24-15-3-2-14(20)8-16(15)25-17)19(27)13-9-22-18(23-10-13)12-4-6-21-7-5-12/h2-10H,11H2,1H3,(H,24,25)
• InChIKey: PEFCZZWHFNPYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(4-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.068995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6265247
• LogD (pH = 7.4): 1.7764304
• Log P: 1.7788233
• Molar Refractivity: 107.9148 cm^3
• Polarizability: 38.000214 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.58
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4