4-methyl-2-oxo-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 745053
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H20N4O2S/c1-13-15(10-19)17(23)20-11-16(13)18(24)22-6-3-5-21(7-8-22)12-14-4-2-9-25-14/h2,4,9,11H,3,5-8,12H2,1H3,(H,20,23)
• InChIKey: TXWGFAKCVRSYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-methyl-2-oxo-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridine-3-carbonitrile
• Synonyms: 4-methyl-2-oxo-5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9631615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6340283
• LogD (pH = 7.4): -0.3104559
• Log P: -0.23612554
• Molar Refractivity: 97.4137 cm^3
• Polarizability: 36.636192 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.59
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 3