N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase ID: 609653
• Molecular Formular: C25H26N6O
• Molecular Mass: 426.51354
• Monoisotopic Mass: 426.21680948
• SMILES: c12n(ncn1)cc(cn2)CC(=O)NCC1(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(Cc1cnc2n(c1)ncn2)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H26N6O/c1-30(15-19-7-3-2-4-8-19)25(12-21-9-5-6-10-22(21)13-25)17-27-23(32)11-20-14-26-24-28-18-29-31(24)16-20/h2-10,14,16,18H,11-13,15,17H2,1H3,(H,27,32)
• InChIKey: YZGQZWGEWZENJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.354981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16408773
• LogD (pH = 7.4): 1.4199157
• Log P: 3.0467105
• Molar Refractivity: 136.5001 cm^3
• Polarizability: 47.437836 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -4.32
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 7