N-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}pyridin-3-amine

• ChemBase ID: 536406
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c1(c2n(ccn2)CCCNc2cnccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCCNc1cccnc1
• InChI: InChI=1S/C15H18N6/c1-12-14(20-11-19-12)15-18-7-9-21(15)8-3-6-17-13-4-2-5-16-10-13/h2,4-5,7,9-11,17H,3,6,8H2,1H3,(H,19,20)
• InChIKey: ODVOTHDNFKQKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}pyridin-3-amine
• IUPAC Traditional name: N-{3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propyl}pyridin-3-amine
• Synonyms: N-[3-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)propyl]pyridin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.19203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7279204
• LogD (pH = 7.4): 0.13234216
• Log P: 0.1529097
• Molar Refractivity: 93.4262 cm^3
• Polarizability: 31.264284 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.27
• LOG S: -2.8
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6