N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-propylpyrimidine-5-carboxamide

• ChemBase ID: 750957
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N5O/c1-2-5-13-12(10-18-11-20-13)17(23)19-9-8-16-21-14-6-3-4-7-15(14)22-16/h3-4,6-7,10-11H,2,5,8-9H2,1H3,(H,19,23)(H,21,22)
• InChIKey: IUZSFGSTRKOWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-propylpyrimidine-5-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-4-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.788524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4947141
• LogD (pH = 7.4): 1.7175903
• Log P: 1.721437
• Molar Refractivity: 88.0663 cm^3
• Polarizability: 34.41358 Å^3
• Polar Surface Area: 83.56 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: 1.96
• LOG S: -3.13
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6