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

• ChemBase ID: 322718
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: n1(c(CN(Cc2cnccc2)CCC)ccc1)c1ncccn1
• Canonical SMILES: CCCN(Cc1cccn1c1ncccn1)Cc1cccnc1
• InChI: InChI=1S/C18H21N5/c1-2-11-22(14-16-6-3-8-19-13-16)15-17-7-4-12-23(17)18-20-9-5-10-21-18/h3-10,12-13H,2,11,14-15H2,1H3
• InChIKey: ILYSIWCRVDVKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl(pyridin-3-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: propyl(pyridin-3-ylmethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: N-(pyridin-3-ylmethyl)-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20456499
• LogD (pH = 7.4): 1.9756902
• Log P: 2.9375691
• Molar Refractivity: 102.5692 cm^3
• Polarizability: 35.292656 Å^3
• Polar Surface Area: 46.84 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: 2.09
• LOG S: -0.92
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7