N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 572352
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCCCN1CCc2c1cccc2)OC
• InChI: InChI=1S/C22H25N5O2/c1-28-19-9-5-10-20(29-2)21(19)17-15-24-26-22(25-17)23-12-6-13-27-14-11-16-7-3-4-8-18(16)27/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,23,25,26)
• InChIKey: DZHJRECGSUTIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781056
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.8911684
• LogD (pH = 7.4): 2.9480994
• Log P: 2.948876
• Molar Refractivity: 117.1086 cm^3
• Polarizability: 43.932064 Å^3
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -4.24
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 6