2-({3-[(5-methylpyridin-2-yl)amino]propyl}amino)propan-1-ol

• ChemBase ID: 647314
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: n1c(NCCCNC(CO)C)ccc(c1)C
• Canonical SMILES: OCC(NCCCNc1ccc(cn1)C)C
• InChI: InChI=1S/C12H21N3O/c1-10-4-5-12(15-8-10)14-7-3-6-13-11(2)9-16/h4-5,8,11,13,16H,3,6-7,9H2,1-2H3,(H,14,15)
• InChIKey: AJPHOUKHKLOJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(5-methylpyridin-2-yl)amino]propyl}amino)propan-1-ol
• IUPAC Traditional name: 2-({3-[(5-methylpyridin-2-yl)amino]propyl}amino)propan-1-ol
• Synonyms: 2-({3-[(5-methylpyridin-2-yl)amino]propyl}amino)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.664731
• LogD (pH = 7.4): -1.7125309
• Log P: 0.7582598
• Molar Refractivity: 67.7505 cm^3
• Polarizability: 25.528109 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.4
• LOG S: -1.02
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 7