5-(3-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 551946
• Molecular Formular: C20H21FN6O
• Molecular Mass: 380.4187432
• Monoisotopic Mass: 380.17608754
• SMILES: n1c(nncc1c1cc(F)ccc1)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H21FN6O/c21-16-5-3-4-15(12-16)18-13-24-26-20(25-18)23-14-19(17-6-1-2-7-22-17)27-8-10-28-11-9-27/h1-7,12-13,19H,8-11,14H2,(H,23,25,26)
• InChIKey: NYUKAHFRPLDMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(3-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(3-fluorophenyl)-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.165125
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8052619
• LogD (pH = 7.4): 1.9946384
• Log P: 1.9976802
• Molar Refractivity: 106.4784 cm^3
• Polarizability: 40.63382 Å^3
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.25
• LOG S: -3.18
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 6