N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 442356
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCn1c(CCNC(=O)c2cnc(nc2)Nc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C22H22N6O/c1-2-28-19-11-7-6-10-18(19)27-20(28)12-13-23-21(29)16-14-24-22(25-15-16)26-17-8-4-3-5-9-17/h3-11,14-15H,2,12-13H2,1H3,(H,23,29)(H,24,25,26)
• InChIKey: IKPCGQGFAQDMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.756677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9770665
• LogD (pH = 7.4): 3.141552
• Log P: 3.1441581
• Molar Refractivity: 112.3244 cm^3
• Polarizability: 43.30627 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.17
• LOG S: -4.72
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7