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

• ChemBase ID: 694106
• Molecular Formular: C20H17FN6O
• Molecular Mass: 376.3869832
• Monoisotopic Mass: 376.14478741
• SMILES: n1c2c([nH]c1CCCNC(=O)c1cnc(nc1)c1cnccc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H17FN6O/c21-15-5-6-16-17(9-15)27-18(26-16)4-2-8-23-20(28)14-11-24-19(25-12-14)13-3-1-7-22-10-13/h1,3,5-7,9-12H,2,4,8H2,(H,23,28)(H,26,27)
• InChIKey: SJNNOKQHPNKYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8837385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7577426
• LogD (pH = 7.4): 2.0040271
• Log P: 2.0083163
• Molar Refractivity: 112.4725 cm^3
• Polarizability: 39.84234 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -3.58
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 6