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

• ChemBase ID: 415346
• Molecular Formular: C20H21N5
• Molecular Mass: 331.41424
• Monoisotopic Mass: 331.1796957
• SMILES: c1(nc(cnn1)c1ccccc1)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)Nc1nncc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5/c1-3-7-16(8-4-1)14-25-12-11-18(15-25)22-20-23-19(13-21-24-20)17-9-5-2-6-10-17/h1-10,13,18H,11-12,14-15H2,(H,22,23,24)
• InChIKey: HLGUEAJJPUHUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.889554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0071030883
• LogD (pH = 7.4): 1.7241648
• Log P: 2.9459248
• Molar Refractivity: 102.6879 cm^3
• Polarizability: 39.405098 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -3.81
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5