methyl[2-(2-methyl-1H-imidazol-1-yl)propyl][(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase ID: 724949
• Molecular Formular: C13H21N5
• Molecular Mass: 247.33934
• Monoisotopic Mass: 247.1796957
• SMILES: n1(c(ncc1)C)C(CN(Cc1nc(c[nH]1)C)C)C
• Canonical SMILES: CN(CC(n1ccnc1C)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C13H21N5/c1-10-7-15-13(16-10)9-17(4)8-11(2)18-6-5-14-12(18)3/h5-7,11H,8-9H2,1-4H3,(H,15,16)
• InChIKey: KBTUGJKFEXYWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(2-methyl-1H-imidazol-1-yl)propyl][(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(4-methyl-1H-imidazol-2-yl)methyl][2-(2-methylimidazol-1-yl)propyl]amine
• Synonyms: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.178929
• LogD (pH = 7.4): 0.014886856
• Log P: 0.44727585
• Molar Refractivity: 72.274 cm^3
• Polarizability: 27.73047 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.05
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5