{[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase ID: 337102
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1(c2nccs2)c(ccc1)CNCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O1CCN(CC1)c1ncccc1CNCc1cccn1c1nccs1
• InChI: InChI=1S/C18H21N5OS/c1-3-15(17(20-5-1)22-8-10-24-11-9-22)13-19-14-16-4-2-7-23(16)18-21-6-12-25-18/h1-7,12,19H,8-11,13-14H2
• InChIKey: HCSYPMGSKLXKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC Traditional name: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl})amine
• Synonyms: 1-[2-(4-morpholinyl)-3-pyridinyl]-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2775732
• LogD (pH = 7.4): 2.0470428
• Log P: 2.7469587
• Molar Refractivity: 109.8899 cm^3
• Polarizability: 37.78887 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.88
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 6