3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)benzonitrile

• ChemBase ID: 443528
• Molecular Formular: C20H19N3S
• Molecular Mass: 333.44996
• Monoisotopic Mass: 333.12996862
• SMILES: c1(c(ccs1)C)CN(Cc1cc(C#N)ccc1)Cc1ncccc1
• Canonical SMILES: N#Cc1cccc(c1)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C20H19N3S/c1-16-8-10-24-20(16)15-23(14-19-7-2-3-9-22-19)13-18-6-4-5-17(11-18)12-21/h2-11H,13-15H2,1H3
• InChIKey: ZVIANGZWUJSUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)benzonitrile
• IUPAC Traditional name: 3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)benzonitrile
• Synonyms: 3-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9417264
• LogD (pH = 7.4): 4.3457985
• Log P: 4.509787
• Molar Refractivity: 98.7995 cm^3
• Polarizability: 37.914173 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.44
• LOG S: -2.53
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 6