1-[(3,4-dimethoxypyridin-2-yl)methyl]azepan-3-amine

• ChemBase ID: 501225
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(N)CCCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCCC(C1)N
• InChI: InChI=1S/C14H23N3O2/c1-18-13-6-7-16-12(14(13)19-2)10-17-8-4-3-5-11(15)9-17/h6-7,11H,3-5,8-10,15H2,1-2H3
• InChIKey: MYGGCWUQLLEWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxypyridin-2-yl)methyl]azepan-3-amine
• IUPAC Traditional name: 1-[(3,4-dimethoxypyridin-2-yl)methyl]azepan-3-amine
• Synonyms: 1-[(3,4-dimethoxypyridin-2-yl)methyl]azepan-3-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -0.89
• Polar Surface Area: 60.61 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.7138965
• LogD (pH = 7.4): -1.5987568
• Log P: 0.5762489
• Molar Refractivity: 74.61 cm^3
• Polarizability: 29.676805 Å^3
• Polar Surface Area: 60.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5