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

• ChemBase ID: 469202
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(N2CCN(CCC2)C)c(CNCc2cocc2)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNCc1ccoc1
• InChI: InChI=1S/C17H24N4O/c1-20-7-3-8-21(10-9-20)17-16(4-2-6-19-17)13-18-12-15-5-11-22-14-15/h2,4-6,11,14,18H,3,7-10,12-13H2,1H3
• InChIKey: YIMWVEREAIKGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-3-ylmethyl)({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: (furan-3-ylmethyl)({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• Synonyms: (3-furylmethyl){[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.217533
• LogD (pH = 7.4): 0.23118566
• Log P: 1.7882216
• Molar Refractivity: 89.9327 cm^3
• Polarizability: 34.07832 Å^3
• Polar Surface Area: 44.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -1.49
• Polar Surface Area: 44.54 Å^2
• Rotatable Bonds: 5