N2-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-N4-ethylpyrimidine-2,4-diamine

• ChemBase ID: 711116
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c1(nc2c([nH]1)cccc2)C(Nc1nc(ccn1)NCC)C
• Canonical SMILES: CCNc1ccnc(n1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H18N6/c1-3-16-13-8-9-17-15(21-13)18-10(2)14-19-11-6-4-5-7-12(11)20-14/h4-10H,3H2,1-2H3,(H,19,20)(H2,16,17,18,21)
• InChIKey: UBGOZVLPPQBRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-N4-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-N4-ethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(1H-benzimidazol-2-yl)ethyl]-N~4~-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.397878
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.92231834
• LogD (pH = 7.4): 2.096453
• Log P: 2.2780051
• Molar Refractivity: 85.462 cm^3
• Polarizability: 32.0946 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.02
• LOG S: -3.84
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5