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

• ChemBase ID: 653105
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: n1c(nncc1c1c(C)cccc1)NCCCn1ccc2c1cccc2
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H21N5/c1-16-7-2-4-9-18(16)19-15-23-25-21(24-19)22-12-6-13-26-14-11-17-8-3-5-10-20(17)26/h2-5,7-11,14-15H,6,12-13H2,1H3,(H,22,24,25)
• InChIKey: UCKVCUQFSYXNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.95201
• LogD (pH = 7.4): 3.9521437
• Log P: 3.9521453
• Molar Refractivity: 107.4684 cm^3
• Polarizability: 41.862804 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -6.21
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6