N2-{[2-(1H-imidazol-1-yl)phenyl]methyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 768671
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: n1c(c(cnc1NCc1c(n2cncc2)cccc1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ccccc2n2cncc2)ncc1C)C
• InChI: InChI=1S/C17H20N6/c1-13-10-19-17(21-16(13)22(2)3)20-11-14-6-4-5-7-15(14)23-9-8-18-12-23/h4-10,12H,11H2,1-3H3,(H,19,20,21)
• InChIKey: KVEOZGZPAVUHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{[2-(1H-imidazol-1-yl)phenyl]methyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-{[2-(imidazol-1-yl)phenyl]methyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[2-(1H-imidazol-1-yl)benzyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.333478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2748569
• LogD (pH = 7.4): 2.7558162
• Log P: 2.90486
• Molar Refractivity: 105.2064 cm^3
• Polarizability: 34.783627 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.09
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5