N-[3-(1H-indol-1-yl)propyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 628483
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCCCn1ccc2c1cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H25N5O3/c1-29-20-13-17(14-21(30-2)22(20)31-3)18-15-25-27-23(26-18)24-10-6-11-28-12-9-16-7-4-5-8-19(16)28/h4-5,7-9,12-15H,6,10-11H2,1-3H3,(H,24,26,27)
• InChIKey: KDQKSVQAHBZTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.848255
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9655955
• LogD (pH = 7.4): 2.9657087
• Log P: 2.9657102
• Molar Refractivity: 121.8168 cm^3
• Polarizability: 47.556946 Å^3
• Polar Surface Area: 83.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.19
• LOG S: -5.97
• Polar Surface Area: 83.32 Å^2
• Rotatable Bonds: 6