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

• ChemBase ID: 534187
• Molecular Formular: C16H24N4S
• Molecular Mass: 304.45356
• Monoisotopic Mass: 304.17216779
• SMILES: c1(c(nccc1)NC)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CNc1ncccc1CN(Cc1cscc1)CCN(C)C
• InChI: InChI=1S/C16H24N4S/c1-17-16-15(5-4-7-18-16)12-20(9-8-19(2)3)11-14-6-10-21-13-14/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,17,18)
• InChIKey: HZARSTDEERKFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2217563
• LogD (pH = 7.4): 0.5575552
• Log P: 2.2877655
• Molar Refractivity: 92.6886 cm^3
• Polarizability: 34.754383 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: 2.77
• LOG S: -2.77
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 8