6-(4-acetyl-1,4-diazepan-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 825204
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)C)CCN(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCN(CC1)C(=O)C)NCCCc1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-17(27)25-12-5-13-26(15-14-25)20-9-8-18(16-24-20)21(28)23-11-4-7-19-6-2-3-10-22-19/h2-3,6,8-10,16H,4-5,7,11-15H2,1H3,(H,23,28)
• InChIKey: WCAKPGBIZXZGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-acetyl-1,4-diazepan-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-acetyl-1,4-diazepan-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(4-acetyl-1,4-diazepan-1-yl)-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6456879
• LogD (pH = 7.4): 0.7784552
• Log P: 0.7803113
• Molar Refractivity: 109.1929 cm^3
• Polarizability: 40.99916 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -4.62
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6