N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase ID: 357352
• Molecular Formular: C17H20F3N5
• Molecular Mass: 351.3694096
• Monoisotopic Mass: 351.16708033
• SMILES: C(c1ccc(c2nc(nnc2)NCCC2N(CCC2)C)cc1)(F)(F)F
• Canonical SMILES: CN1CCCC1CCNc1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N5/c1-25-10-2-3-14(25)8-9-21-16-23-15(11-22-24-16)12-4-6-13(7-5-12)17(18,19)20/h4-7,11,14H,2-3,8-10H2,1H3,(H,21,23,24)
• InChIKey: FUVYADCJMLTIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• Synonyms: N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.854877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.60459954
• LogD (pH = 7.4): 0.8964246
• Log P: 2.6766226
• Molar Refractivity: 93.559 cm^3
• Polarizability: 34.407673 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -4.19
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5