N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-({[5-(trifluoromethyl)pyridin-2-yl]amino}methyl)pyridin-2-amine

• ChemBase ID: 716272
• Molecular Formular: C20H20F3N5
• Molecular Mass: 387.4015096
• Monoisotopic Mass: 387.16708033
• SMILES: C(c1cnc(NCc2c(N(CCc3ncccc3)C)nccc2)cc1)(F)(F)F
• Canonical SMILES: CN(c1ncccc1CNc1ccc(cn1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C20H20F3N5/c1-28(12-9-17-6-2-3-10-24-17)19-15(5-4-11-25-19)13-26-18-8-7-16(14-27-18)20(21,22)23/h2-8,10-11,14H,9,12-13H2,1H3,(H,26,27)
• InChIKey: BQPZABSZMXLDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-({[5-(trifluoromethyl)pyridin-2-yl]amino}methyl)pyridin-2-amine
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-({[5-(trifluoromethyl)pyridin-2-yl]amino}methyl)pyridin-2-amine
• Synonyms: N-methyl-N-(2-pyridin-2-ylethyl)-3-({[5-(trifluoromethyl)pyridin-2-yl]amino}methyl)pyridin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -3.98
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.521616
• LogD (pH = 7.4): 3.7004986
• Log P: 3.735245
• Molar Refractivity: 104.2128 cm^3
• Polarizability: 37.388268 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 19.912556
• H Acceptors: 5