(4-{[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}phenyl)methanamine

• ChemBase ID: 650512
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(c2n(ccn2)Cc2ccc(cc2)CN)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1Cc1ccc(cc1)CN
• InChI: InChI=1S/C18H23N5/c1-2-3-4-17-21-12-16(22-17)18-20-9-10-23(18)13-15-7-5-14(11-19)6-8-15/h5-10,12H,2-4,11,13,19H2,1H3,(H,21,22)
• InChIKey: AGYLVNWZUOLYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}phenyl)methanamine
• IUPAC Traditional name: (4-{[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]methyl}phenyl)methanamine
• Synonyms: 1-{4-[(2'-butyl-1H,1'H-2,4'-biimidazol-1-yl)methyl]phenyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.682979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40057603
• LogD (pH = 7.4): 0.8543056
• Log P: 2.9335818
• Molar Refractivity: 102.9495 cm^3
• Polarizability: 36.265568 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -2.23
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 7