2-(dimethylamino)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 584747
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(c(CNC(=O)CN(C)C)cccn1)N(C)C
• Canonical SMILES: CN(CC(=O)NCc1cccnc1N(C)C)C
• InChI: InChI=1S/C12H20N4O/c1-15(2)9-11(17)14-8-10-6-5-7-13-12(10)16(3)4/h5-7H,8-9H2,1-4H3,(H,14,17)
• InChIKey: SUFIEOPLGFVAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• Synonyms: N~1~-{[2-(dimethylamino)-3-pyridinyl]methyl}-N~2~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4443362
• LogD (pH = 7.4): -0.08903332
• Log P: 0.2941883
• Molar Refractivity: 69.9894 cm^3
• Polarizability: 26.189955 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.44
• LOG S: -1.06
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3