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

• ChemBase ID: 755238
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCCCn1ccc2c1cccc2
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCCCn1ccc2c1cccc2)OC
• InChI: InChI=1S/C22H23N5O2/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/h3-5,7-11,14-15H,6,12-13H2,1-2H3,(H,23,25,26)
• InChIKey: NXJWZVKVAOASGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772267
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1233668
• LogD (pH = 7.4): 3.1233811
• Log P: 3.1233814
• Molar Refractivity: 115.3536 cm^3
• Polarizability: 45.065475 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.7
• LOG S: -5.82
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6