N-{2-[(1-methoxypropan-2-yl)amino]ethyl}-4-methylpyridin-2-amine

• ChemBase ID: 704176
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: n1c(NCCNC(COC)C)cc(cc1)C
• Canonical SMILES: COCC(NCCNc1nccc(c1)C)C
• InChI: InChI=1S/C12H21N3O/c1-10-4-5-14-12(8-10)15-7-6-13-11(2)9-16-3/h4-5,8,11,13H,6-7,9H2,1-3H3,(H,14,15)
• InChIKey: XTPUHUOZEAHESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methoxypropan-2-yl)amino]ethyl}-4-methylpyridin-2-amine
• IUPAC Traditional name: N-{2-[(1-methoxypropan-2-yl)amino]ethyl}-4-methylpyridin-2-amine
• Synonyms: N-(2-methoxy-1-methylethyl)-N'-(4-methylpyridin-2-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0882235
• LogD (pH = 7.4): -0.28884935
• Log P: 1.3414265
• Molar Refractivity: 67.6363 cm^3
• Polarizability: 25.60054 Å^3
• Polar Surface Area: 46.18 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: 1.69
• LOG S: -1.26
• Polar Surface Area: 46.18 Å^2
• Rotatable Bonds: 7