3-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-N-methylpyridin-2-amine

• ChemBase ID: 543566
• Molecular Formular: C17H26N4S
• Molecular Mass: 318.48014
• Monoisotopic Mass: 318.18781785
• SMILES: c1(c(ccs1)C)CN(Cc1c(nccc1)NC)CCN(C)C
• Canonical SMILES: CNc1ncccc1CN(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C17H26N4S/c1-14-7-11-22-16(14)13-21(10-9-20(3)4)12-15-6-5-8-19-17(15)18-2/h5-8,11H,9-10,12-13H2,1-4H3,(H,18,19)
• InChIKey: ZYXZPHOVEOEILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-N-methylpyridin-2-amine
• Synonyms: N,N-dimethyl-N'-{[2-(methylamino)pyridin-3-yl]methyl}-N'-[(3-methyl-2-thienyl)methyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59944075
• LogD (pH = 7.4): 1.1767846
• Log P: 2.9336262
• Molar Refractivity: 97.5139 cm^3
• Polarizability: 36.51584 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -3.26
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 8