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

• ChemBase ID: 428259
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCC1OCCC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCC1CCCO1
• InChI: InChI=1S/C16H20N4O3/c1-21-11-5-6-13(15(8-11)22-2)14-10-18-20-16(19-14)17-9-12-4-3-7-23-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,17,19,20)
• InChIKey: QQPAPWGIVCTVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(2,4-dimethoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.843005
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3577989
• LogD (pH = 7.4): 1.3578497
• Log P: 1.3578519
• Molar Refractivity: 88.6707 cm^3
• Polarizability: 33.95963 Å^3
• Polar Surface Area: 78.39 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: 1.97
• LOG S: -3.04
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 4