5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 706921
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-13-15(11-19)17(23)20-12-16(13)18(24)22-8-4-7-21(9-10-22)14-5-2-3-6-14/h12,14H,2-10H2,1H3,(H,20,23)
• InChIKey: IPVRRRZKHRFCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0007744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2993422
• LogD (pH = 7.4): -0.9906528
• Log P: -0.85903674
• Molar Refractivity: 92.3244 cm^3
• Polarizability: 35.011 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.35
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 2