3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzonitrile

• ChemBase ID: 571422
• Molecular Formular: C18H21N3
• Molecular Mass: 279.37944
• Monoisotopic Mass: 279.17354769
• SMILES: N#Cc1cc(CN(C(Cc2nccc(c2)C)C)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C18H21N3/c1-14-7-8-20-18(9-14)10-15(2)21(3)13-17-6-4-5-16(11-17)12-19/h4-9,11,15H,10,13H2,1-3H3
• InChIKey: WRVZYTNPFYWWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzonitrile
• IUPAC Traditional name: 3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzonitrile
• Synonyms: 3-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2890442
• LogD (pH = 7.4): 1.9185866
• Log P: 3.5260205
• Molar Refractivity: 86.4152 cm^3
• Polarizability: 33.31061 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -1.6
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 5