(furan-2-ylmethyl)(3-methylbutan-2-yl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 665488
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1(c(CN(Cc2occc2)C(C(C)C)C)ccc1)c1ncccn1
• Canonical SMILES: CC(C(N(Cc1cccn1c1ncccn1)Cc1ccco1)C)C
• InChI: InChI=1S/C19H24N4O/c1-15(2)16(3)22(14-18-8-5-12-24-18)13-17-7-4-11-23(17)19-20-9-6-10-21-19/h4-12,15-16H,13-14H2,1-3H3
• InChIKey: WZJHPAHZZPWULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(3-methylbutan-2-yl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: (furan-2-ylmethyl)(3-methylbutan-2-yl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: (1,2-dimethylpropyl)(2-furylmethyl)[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8984383
• LogD (pH = 7.4): 2.5673904
• Log P: 3.997036
• Molar Refractivity: 106.0074 cm^3
• Polarizability: 36.72904 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -3.52
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 7