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

• ChemBase ID: 833905
• Molecular Formular: C22H26N6O3
• Molecular Mass: 422.48024
• Monoisotopic Mass: 422.20663872
• SMILES: n12c(nnc1CCN(Cc1cc(OCCO)ccc1)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N6O3/c29-12-13-31-18-5-3-4-17(14-18)16-27-9-7-20-25-26-21(28(20)11-10-27)15-24-22(30)19-6-1-2-8-23-19/h1-6,8,14,29H,7,9-13,15-16H2,(H,24,30)
• InChIKey: KTFUDXSCDQJYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[3-(2-hydroxyethoxy)phenyl]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-{[3-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-2-carboxamide
• Synonyms: N-({7-[3-(2-hydroxyethoxy)benzyl]-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: 14.3388605
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3194232
• LogD (pH = 7.4): -0.55918497
• Log P: 0.114884876
• Molar Refractivity: 117.4797 cm^3
• Polarizability: 44.080082 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.07
• LOG S: -3.61
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 8