5-(2,6-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase ID: 430572
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCc1ccncc1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCc1ccncc1)OC
• InChI: InChI=1S/C17H17N5O2/c1-23-14-4-3-5-15(24-2)16(14)13-11-20-22-17(21-13)19-10-12-6-8-18-9-7-12/h3-9,11H,10H2,1-2H3,(H,19,21,22)
• InChIKey: ROXDIEATEQDTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-(4-pyridinylmethyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.757908
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.336366
• LogD (pH = 7.4): 1.4444405
• Log P: 1.4460635
• Molar Refractivity: 92.8717 cm^3
• Polarizability: 35.324707 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: 0.9
• LOG S: -3.55
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 4