N-methyl-N-{3-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]propyl}aniline

• ChemBase ID: 357320
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c1(nnn(c1)CCCN(c1ccccc1)C)c1cncnc1
• Canonical SMILES: CN(c1ccccc1)CCCn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C16H18N6/c1-21(15-6-3-2-4-7-15)8-5-9-22-12-16(19-20-22)14-10-17-13-18-11-14/h2-4,6-7,10-13H,5,8-9H2,1H3
• InChIKey: VPHVXNWONQQCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{3-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]propyl}aniline
• IUPAC Traditional name: N-methyl-N-{3-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]propyl}aniline
• Synonyms: N-methyl-N-[3-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)propyl]aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8904883
• LogD (pH = 7.4): 2.0961514
• Log P: 2.0995197
• Molar Refractivity: 98.1299 cm^3
• Polarizability: 33.46458 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -2.59
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6