3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine

• ChemBase ID: 658423
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(c(nccc1)N)CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Nc1ncccc1CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C16H26N4O/c17-16-14(5-3-6-18-16)11-20-9-4-10-21-15(13-20)12-19-7-1-2-8-19/h3,5-6,15H,1-2,4,7-13H2,(H2,17,18)
• InChIKey: QRADBTFICCGRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4565794
• LogD (pH = 7.4): -1.1288794
• Log P: 0.7881701
• Molar Refractivity: 86.6279 cm^3
• Polarizability: 33.111958 Å^3
• Polar Surface Area: 54.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -1.64
• Polar Surface Area: 54.62 Å^2
• Rotatable Bonds: 4