5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 543037
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H20N4O2/c1-13-11-15(5-6-18-13)20-7-2-8-21(10-9-20)17(23)14-3-4-16(22)19-12-14/h3-6,11-12H,2,7-10H2,1H3,(H,19,22)
• InChIKey: UVJHZEJSIQLPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.599981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6437181
• LogD (pH = 7.4): -1.4490165
• Log P: -0.3289326
• Molar Refractivity: 89.5087 cm^3
• Polarizability: 33.07411 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.35
• LOG S: -2.49
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2