5-(1-benzofuran-2-yl)-N-(1-benzylpyrrolidin-3-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 340952
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)Nc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H21N5O/c1-2-6-16(7-3-1)14-27-11-10-18(15-27)24-22-25-19(13-23-26-22)21-12-17-8-4-5-9-20(17)28-21/h1-9,12-13,18H,10-11,14-15H2,(H,24,25,26)
• InChIKey: MHAJKLBXTOJIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-N-(1-benzylpyrrolidin-3-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-N-(1-benzylpyrrolidin-3-yl)-1,2,4-triazin-3-amine
• Synonyms: 5-(1-benzofuran-2-yl)-N-(1-benzyl-3-pyrrolidinyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07827629
• LogD (pH = 7.4): 1.8112348
• Log P: 3.0250494
• Molar Refractivity: 111.4065 cm^3
• Polarizability: 43.803078 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.68
• LOG S: -4.54
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5