N-[(1-benzylpyrrolidin-3-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 833696
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: n1c(nncc1c1c(C)cccc1)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H25N5/c1-17-7-5-6-10-20(17)21-14-24-26-22(25-21)23-13-19-11-12-27(16-19)15-18-8-3-2-4-9-18/h2-10,14,19H,11-13,15-16H2,1H3,(H,23,25,26)
• InChIKey: SFNJNICIJBIQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[(1-benzyl-3-pyrrolidinyl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.765917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39471602
• LogD (pH = 7.4): 2.004929
• Log P: 3.5768948
• Molar Refractivity: 112.7127 cm^3
• Polarizability: 43.01759 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: 4.04
• LOG S: -4.65
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6