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

• ChemBase ID: 556408
• Molecular Formular: C21H24N6O3
• Molecular Mass: 408.45366
• Monoisotopic Mass: 408.19098866
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)OC)O)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C21H24N6O3/c1-30-16-6-5-15(18(28)12-16)14-26-9-7-19-24-25-20(27(19)11-10-26)13-23-21(29)17-4-2-3-8-22-17/h2-6,8,12,28H,7,9-11,13-14H2,1H3,(H,23,29)
• InChIKey: XYJJDTDGPXAAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0416765
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2794635
• LogD (pH = 7.4): -0.5591762
• Log P: -0.12724179
• Molar Refractivity: 113.1683 cm^3
• Polarizability: 42.2295 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.26
• LOG S: -3.17
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5