[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 702102
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: n1nc2c(n1CCNCc1cnc(nc1)SCCC)cccc2
• Canonical SMILES: CCCSc1ncc(cn1)CNCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H20N6S/c1-2-9-23-16-18-11-13(12-19-16)10-17-7-8-22-15-6-4-3-5-14(15)20-21-22/h3-6,11-12,17H,2,7-10H2,1H3
• InChIKey: IDENTWXFJXQSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,2,3-benzotriazol-1-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [2-(1,2,3-benzotriazol-1-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 2-(1H-1,2,3-benzotriazol-1-yl)-N-{[2-(propylthio)pyrimidin-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19905262
• LogD (pH = 7.4): 1.895472
• Log P: 2.9440732
• Molar Refractivity: 105.3021 cm^3
• Polarizability: 37.150963 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -2.77
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 8