dimethyl({2-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methyl)amine

• ChemBase ID: 687201
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: n1(c2ncc(c3c(CN(C)C)cccc3)c(c2)C)cnnc1
• Canonical SMILES: CN(Cc1ccccc1c1cnc(cc1C)n1cnnc1)C
• InChI: InChI=1S/C17H19N5/c1-13-8-17(22-11-19-20-12-22)18-9-16(13)15-7-5-4-6-14(15)10-21(2)3/h4-9,11-12H,10H2,1-3H3
• InChIKey: ZQXDQHMJGCXCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methyl)amine
• IUPAC Traditional name: dimethyl({2-[4-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methyl)amine
• Synonyms: N,N-dimethyl-1-{2-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1266044
• LogD (pH = 7.4): 0.2528815
• Log P: 2.2547872
• Molar Refractivity: 101.0993 cm^3
• Polarizability: 34.763374 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -2.05
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4