3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine

• ChemBase ID: 499081
• Molecular Formular: C15H20ClN3S
• Molecular Mass: 309.8574
• Monoisotopic Mass: 309.10664634
• SMILES: c1(c(CNCc2sc(cc2)Cl)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1ccc(s1)Cl)CC
• InChI: InChI=1S/C15H20ClN3S/c1-3-19(4-2)15-12(6-5-9-18-15)10-17-11-13-7-8-14(16)20-13/h5-9,17H,3-4,10-11H2,1-2H3
• InChIKey: NXWQKILJBCFNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine
• IUPAC Traditional name: 3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine
• Synonyms: 3-({[(5-chloro-2-thienyl)methyl]amino}methyl)-N,N-diethyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8642083
• LogD (pH = 7.4): 3.6136875
• Log P: 4.1374345
• Molar Refractivity: 86.8556 cm^3
• Polarizability: 33.30521 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.34
• LOG S: -3.88
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4