N-(2-{7-[(2,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide

• ChemBase ID: 400576
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCn2c(CC1)nnc2CCNC(=O)c1cccnc1)OC
• InChI: InChI=1S/C23H28N6O3/c1-31-19-5-6-20(32-2)18(14-19)16-28-11-8-22-27-26-21(29(22)13-12-28)7-10-25-23(30)17-4-3-9-24-15-17/h3-6,9,14-15H,7-8,10-13,16H2,1-2H3,(H,25,30)
• InChIKey: AGASZOGLHLHVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{7-[(2,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• Synonyms: N-{2-[7-(2,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841566
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4641099
• LogD (pH = 7.4): 0.1637638
• Log P: 0.49847803
• Molar Refractivity: 122.722 cm^3
• Polarizability: 45.96726 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.28
• LOG S: -3.55
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6