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

• ChemBase ID: 583410
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: n1c(nncc1c1c2c(ccc1)cccc2)NCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CNc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H23N5/c1-25-12-5-4-9-16(25)13-21-20-23-19(14-22-24-20)18-11-6-8-15-7-2-3-10-17(15)18/h2-3,6-8,10-11,14,16H,4-5,9,12-13H2,1H3,(H,21,23,24)
• InChIKey: PKOOAACIVUSNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-2-yl)methyl]-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(1-methylpiperidin-2-yl)methyl]-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• Synonyms: N-[(1-methyl-2-piperidinyl)methyl]-5-(1-naphthyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.398312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2851941
• LogD (pH = 7.4): 2.0337746
• Log P: 3.17286
• Molar Refractivity: 103.7711 cm^3
• Polarizability: 41.05691 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.53
• LOG S: -3.79
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4