1-(2-aminopyridine-4-carbonyl)-N,N-dimethylazepan-4-amine

• ChemBase ID: 573622
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C14H22N4O/c1-17(2)12-4-3-8-18(9-6-12)14(19)11-5-7-16-13(15)10-11/h5,7,10,12H,3-4,6,8-9H2,1-2H3,(H2,15,16)
• InChIKey: FRJSEKVBRFLDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyridine-4-carbonyl)-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-(2-aminopyridine-4-carbonyl)-N,N-dimethylazepan-4-amine
• Synonyms: 1-(2-aminoisonicotinoyl)-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1951394
• LogD (pH = 7.4): -2.003388
• Log P: 0.3632662
• Molar Refractivity: 77.8825 cm^3
• Polarizability: 28.933092 Å^3
• Polar Surface Area: 62.46 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: -0.02
• LOG S: -2.41
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 2