{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine

• ChemBase ID: 642134
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(N2CCOCC2)c(CNCc2cnc(nc2)SCC)cccn1
• Canonical SMILES: CCSc1ncc(cn1)CNCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H23N5OS/c1-2-24-17-20-11-14(12-21-17)10-18-13-15-4-3-5-19-16(15)22-6-8-23-9-7-22/h3-5,11-12,18H,2,6-10,13H2,1H3
• InChIKey: RIBBQXHHDSDONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• Synonyms: 1-[2-(ethylthio)-5-pyrimidinyl]-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.0768662
• LogD (pH = 7.4): 1.6591192
• Log P: 2.158919
• Molar Refractivity: 99.7453 cm^3
• Polarizability: 37.66573 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -3.31
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6