N-{3-methyl-1-[7-(quinolin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}furan-2-carboxamide

• ChemBase ID: 535869
• Molecular Formular: C26H30N6O2
• Molecular Mass: 458.5554
• Monoisotopic Mass: 458.24302423
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(nccc3)cc1)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccn2)NC(=O)c1ccco1)C
• InChI: InChI=1S/C26H30N6O2/c1-18(2)15-22(28-26(33)23-6-4-14-34-23)25-30-29-24-9-11-31(12-13-32(24)25)17-19-7-8-21-20(16-19)5-3-10-27-21/h3-8,10,14,16,18,22H,9,11-13,15,17H2,1-2H3,(H,28,33)
• InChIKey: FXDKJOPHHCKALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-methyl-1-[7-(quinolin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}furan-2-carboxamide
• IUPAC Traditional name: N-{3-methyl-1-[7-(quinolin-6-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}furan-2-carboxamide
• Synonyms: N-{3-methyl-1-[7-(6-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41530606
• LogD (pH = 7.4): 2.2003999
• Log P: 2.8352559
• Molar Refractivity: 131.7328 cm^3
• Polarizability: 50.816406 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.11
• LOG S: -5.17
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6