1-(5-chloropyridin-2-yl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol

• ChemBase ID: 410950
• Molecular Formular: C14H23ClN4O
• Molecular Mass: 298.81162
• Monoisotopic Mass: 298.15603906
• SMILES: N1(c2ncc(cc2)Cl)CC(CN(CC1)CCN(C)C)O
• Canonical SMILES: CN(CCN1CCN(CC(C1)O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C14H23ClN4O/c1-17(2)5-6-18-7-8-19(11-13(20)10-18)14-4-3-12(15)9-16-14/h3-4,9,13,20H,5-8,10-11H2,1-2H3
• InChIKey: HPYMKGYGPYQAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol
• Synonyms: 1-(5-chloropyridin-2-yl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 31.962456 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.499568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0720766
• LogD (pH = 7.4): -0.48636228
• Log P: 1.2975487
• Molar Refractivity: 83.4797 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -1.38