N-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methylthiophen-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 666876
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1sc(c(c1)C(=O)N1CCCn2c(C1)cnc2)NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-12-8-14(15(25-12)20-17(24)18(2,3)4)16(23)21-6-5-7-22-11-19-9-13(22)10-21/h8-9,11H,5-7,10H2,1-4H3,(H,20,24)
• InChIKey: YJHZMNWVWAFQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methylthiophen-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methylthiophen-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-[3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-5-methyl-2-thienyl]-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.358689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7137957
• LogD (pH = 7.4): 3.1559775
• Log P: 3.1888988
• Molar Refractivity: 100.0552 cm^3
• Polarizability: 37.081642 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.63
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3