3-{[(1-benzothiophen-2-ylmethyl)amino]methyl}-N,N-diethylpyridin-2-amine

• ChemBase ID: 364522
• Molecular Formular: C19H23N3S
• Molecular Mass: 325.47102
• Monoisotopic Mass: 325.16126875
• SMILES: s1c(cc2c1cccc2)CNCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1cc2c(s1)cccc2)CC
• InChI: InChI=1S/C19H23N3S/c1-3-22(4-2)19-16(9-7-11-21-19)13-20-14-17-12-15-8-5-6-10-18(15)23-17/h5-12,20H,3-4,13-14H2,1-2H3
• InChIKey: DDTAFVCDNOJBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-benzothiophen-2-ylmethyl)amino]methyl}-N,N-diethylpyridin-2-amine
• IUPAC Traditional name: 3-{[(1-benzothiophen-2-ylmethyl)amino]methyl}-N,N-diethylpyridin-2-amine
• Synonyms: 3-{[(1-benzothien-2-ylmethyl)amino]methyl}-N,N-diethyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.772717
• LogD (pH = 7.4): 3.5365663
• Log P: 4.462977
• Molar Refractivity: 99.1252 cm^3
• Polarizability: 38.9551 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: 3.97
• LOG S: -4.26
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4