5-(1-benzofuran-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase ID: 589586
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(oc2c(c1)cccc2)c1nc(N(Cc2ncccc2)CC2OCCC2)nnc1
• Canonical SMILES: c1ccc(nc1)CN(c1nncc(n1)c1cc2c(o1)cccc2)CC1CCCO1
• InChI: InChI=1S/C22H21N5O2/c1-2-9-20-16(6-1)12-21(29-20)19-13-24-26-22(25-19)27(15-18-8-5-11-28-18)14-17-7-3-4-10-23-17/h1-4,6-7,9-10,12-13,18H,5,8,11,14-15H2
• InChIKey: KFXZWDQHRDCEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(1-benzofuran-2-yl)-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9581795
• LogD (pH = 7.4): 2.9756298
• Log P: 2.9758573
• Molar Refractivity: 110.6312 cm^3
• Polarizability: 43.863422 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.39
• LOG S: -4.86
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 6