N-[3-(propan-2-yloxy)propyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 748092
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCCCOC(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCCOC(C)C
• InChI: InChI=1S/C18H26N4O4/c1-12(2)26-8-6-7-19-18-21-14(11-20-22-18)13-9-15(23-3)17(25-5)16(10-13)24-4/h9-12H,6-8H2,1-5H3,(H,19,21,22)
• InChIKey: IRNPRRUEXIAGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)propyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-(3-isopropoxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-(3-isopropoxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.826185
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.567844
• LogD (pH = 7.4): 1.5679572
• Log P: 1.5679587
• Molar Refractivity: 101.9555 cm^3
• Polarizability: 39.051228 Å^3
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.49
• LOG S: -4.09
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 6