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

• ChemBase ID: 398812
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: n12c(nnc1CCN(Cc1c3c(ncc1)cccc3)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C22H28N6O/c1-3-16(2)22(29)24-14-21-26-25-20-9-11-27(12-13-28(20)21)15-17-8-10-23-19-7-5-4-6-18(17)19/h4-8,10,16H,3,9,11-15H2,1-2H3,(H,24,29)
• InChIKey: NBRIZVMSTUTLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466201
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6240367
• LogD (pH = 7.4): 1.136739
• Log P: 1.7860513
• Molar Refractivity: 114.3063 cm^3
• Polarizability: 44.57591 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -3.29
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5