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

• ChemBase ID: 595019
• Molecular Formular: C22H22N6O2
• Molecular Mass: 402.44908
• Monoisotopic Mass: 402.18042397
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O1CCN(CC1)C(c1ccncc1)CNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H22N6O2/c1-2-4-20-17(3-1)13-21(30-20)18-14-25-27-22(26-18)24-15-19(16-5-7-23-8-6-16)28-9-11-29-12-10-28/h1-8,13-14,19H,9-12,15H2,(H,24,26,27)
• InChIKey: JPRTYAPZPCARPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.986987
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0278563
• LogD (pH = 7.4): 1.6806815
• Log P: 1.7004417
• Molar Refractivity: 115.4277 cm^3
• Polarizability: 45.38625 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.87
• LOG S: -3.2
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 6