[2-(azepan-1-yl)ethyl](ethyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 732407
• Molecular Formular: C18H32N4S
• Molecular Mass: 336.53848
• Monoisotopic Mass: 336.23476804
• SMILES: c1(ncc(s1)CN(CCN1CCCCCC1)CC)N1CCCC1
• Canonical SMILES: CCN(Cc1cnc(s1)N1CCCC1)CCN1CCCCCC1
• InChI: InChI=1S/C18H32N4S/c1-2-20(13-14-21-9-5-3-4-6-10-21)16-17-15-19-18(23-17)22-11-7-8-12-22/h15H,2-14,16H2,1H3
• InChIKey: SHDKWBCVHPQWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-yl)ethyl](ethyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC Traditional name: [2-(azepan-1-yl)ethyl](ethyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• Synonyms: (2-azepan-1-ylethyl)ethyl[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.75
• LOG S: -3.0
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.13151047
• LogD (pH = 7.4): 1.6333929
• Log P: 3.5743535
• Molar Refractivity: 100.5468 cm^3
• Polarizability: 38.451756 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0