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

• ChemBase ID: 444506
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCc1c(cncc1)C
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCc1ccncc1C
• InChI: InChI=1S/C18H19N5O2/c1-12-9-19-7-6-13(12)10-20-18-22-16(11-21-23-18)15-5-4-14(24-2)8-17(15)25-3/h4-9,11H,10H2,1-3H3,(H,20,22,23)
• InChIKey: MEHVKAKKBBSHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-N-[(3-methylpyridin-4-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-N-[(3-methylpyridin-4-yl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,4-dimethoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.818154
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6836969
• LogD (pH = 7.4): 1.9541222
• Log P: 1.9594849
• Molar Refractivity: 97.9129 cm^3
• Polarizability: 37.083435 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -3.72
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 4