1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}azepan-3-amine

• ChemBase ID: 690662
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(ncc(CN2CC(N)CCCC2)cn1)c1occc1
• Canonical SMILES: NC1CCCCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C15H20N4O/c16-13-4-1-2-6-19(11-13)10-12-8-17-15(18-9-12)14-5-3-7-20-14/h3,5,7-9,13H,1-2,4,6,10-11,16H2
• InChIKey: YVHXESVGULAGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}azepan-3-amine
• IUPAC Traditional name: 1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}azepan-3-amine
• Synonyms: 1-{[2-(2-furyl)pyrimidin-5-yl]methyl}azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7574108
• LogD (pH = 7.4): -0.82775337
• Log P: 1.4426731
• Molar Refractivity: 88.829 cm^3
• Polarizability: 30.909372 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -0.82
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3