(butan-2-yl)[(5-ethylpyridin-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 455163
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: N(Cc1ncc(cc1)CC)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccc(cn1)CC)Cc1ccncc1)C
• InChI: InChI=1S/C18H25N3/c1-4-15(3)21(13-17-8-10-19-11-9-17)14-18-7-6-16(5-2)12-20-18/h6-12,15H,4-5,13-14H2,1-3H3
• InChIKey: XNKWAVGZJWFXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(5-ethylpyridin-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(5-ethylpyridin-2-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• Synonyms: N-[(5-ethylpyridin-2-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3493022
• LogD (pH = 7.4): 3.0564923
• Log P: 3.539138
• Molar Refractivity: 87.7109 cm^3
• Polarizability: 34.34639 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -1.65
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 7