5-(6-chloro-1H-1,3-benzodiazol-2-yl)-N-propylpyrimidin-2-amine

• ChemBase ID: 376041
• Molecular Formular: C14H14ClN5
• Molecular Mass: 287.74746
• Monoisotopic Mass: 287.09377315
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)c1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)c1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C14H14ClN5/c1-2-5-16-14-17-7-9(8-18-14)13-19-11-4-3-10(15)6-12(11)20-13/h3-4,6-8H,2,5H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: FSGOZGDRGKDTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-chloro-1H-1,3-benzodiazol-2-yl)-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-(5-chloro-3H-1,3-benzodiazol-2-yl)-N-propylpyrimidin-2-amine
• Synonyms: 5-(6-chloro-1H-benzimidazol-2-yl)-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.810043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9220426
• LogD (pH = 7.4): 2.9945385
• Log P: 2.995703
• Molar Refractivity: 90.9516 cm^3
• Polarizability: 31.655382 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.98
• LOG S: -4.7
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4