N-[(1-benzylpyrrolidin-3-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 393604
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCC1CCN(C1)Cc1ccccc1)OC
• InChI: InChI=1S/C23H27N5O2/c1-29-20-9-6-10-21(30-2)22(20)19-14-25-27-23(26-19)24-13-18-11-12-28(16-18)15-17-7-4-3-5-8-17/h3-10,14,18H,11-13,15-16H2,1-2H3,(H,24,26,27)
• InChIKey: LQAQFLQQGOCJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[(1-benzyl-3-pyrrolidinyl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687291
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.43226886
• LogD (pH = 7.4): 1.1793112
• Log P: 2.7481308
• Molar Refractivity: 120.5979 cm^3
• Polarizability: 46.245304 Å^3
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.86
• LOG S: -4.26
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 6