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

• ChemBase ID: 587689
• Molecular Formular: C12H17N5
• Molecular Mass: 231.29688
• Monoisotopic Mass: 231.14839557
• SMILES: c1(c(nccc1)NC)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CNc1ncccc1CN(Cc1[nH]ccn1)C
• InChI: InChI=1S/C12H17N5/c1-13-12-10(4-3-5-16-12)8-17(2)9-11-14-6-7-15-11/h3-7H,8-9H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: ABXIISKGPQEFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5656342
• LogD (pH = 7.4): 0.39997476
• Log P: 0.44337535
• Molar Refractivity: 69.8455 cm^3
• Polarizability: 25.864305 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.55
• LOG S: -0.35
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5