2-(dimethylamino)-N-{3-methyl-1-[7-(4-phenylbenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide

• ChemBase ID: 338763
• Molecular Formular: C28H36N6O2
• Molecular Mass: 488.62444
• Monoisotopic Mass: 488.28997442
• SMILES: c1(n2c(nn1)CCN(C(=O)c1ccc(cc1)c1ccccc1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)c1ccccc1)NC(=O)CN(C)C)C
• InChI: InChI=1S/C28H36N6O2/c1-20(2)18-24(29-26(35)19-32(3)4)27-31-30-25-14-15-33(16-17-34(25)27)28(36)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,20,24H,14-19H2,1-4H3,(H,29,35)
• InChIKey: ZTJMIMUFIHHPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-{3-methyl-1-[7-(4-phenylbenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-{3-methyl-1-[7-(4-phenylbenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide
• Synonyms: N~1~-{1-[7-(4-biphenylylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-N~2~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6662817
• LogD (pH = 7.4): 2.303992
• Log P: 2.6584997
• Molar Refractivity: 143.6444 cm^3
• Polarizability: 55.583256 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -5.13
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6