N-cyclohexyl-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

• ChemBase ID: 703196
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: c1(N(C2CCCCC2)C)c(CNCc2ncc[nH]2)cccn1
• Canonical SMILES: CN(c1ncccc1CNCc1ncc[nH]1)C1CCCCC1
• InChI: InChI=1S/C17H25N5/c1-22(15-7-3-2-4-8-15)17-14(6-5-9-21-17)12-18-13-16-19-10-11-20-16/h5-6,9-11,15,18H,2-4,7-8,12-13H2,1H3,(H,19,20)
• InChIKey: PANFRPVXAOHEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• IUPAC Traditional name: N-cyclohexyl-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• Synonyms: N-cyclohexyl-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1890117
• LogD (pH = 7.4): 2.3860033
• Log P: 2.4948637
• Molar Refractivity: 89.7998 cm^3
• Polarizability: 34.348324 Å^3
• Polar Surface Area: 56.84 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: 1.75
• LOG S: -2.75
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6