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

• ChemBase ID: 313608
• Molecular Formular: C30H36N6O
• Molecular Mass: 496.64644
• Monoisotopic Mass: 496.2950598
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(nccc3)ccc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccc2c1cccn2)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C30H36N6O/c1-20(2)15-27(32-30(37)24-17-21(3)16-22(4)18-24)29-34-33-28-10-12-35(13-14-36(28)29)19-23-7-5-9-26-25(23)8-6-11-31-26/h5-9,11,16-18,20,27H,10,12-15,19H2,1-4H3,(H,32,37)
• InChIKey: SVAKAHIUZMOVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4282427
• LogD (pH = 7.4): 4.181331
• Log P: 4.801852
• Molar Refractivity: 149.4243 cm^3
• Polarizability: 57.501965 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.93
• LOG S: -6.84
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6