(isoquinolin-5-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 858154
• Molecular Formular: C21H19N3S
• Molecular Mass: 345.46066
• Monoisotopic Mass: 345.12996862
• SMILES: c1(cscc1)CN(Cc1c2c(cncc2)ccc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccc2c1ccnc2)Cc1cscc1
• InChI: InChI=1S/C21H19N3S/c1-4-19-12-23-9-6-21(19)20(5-1)15-24(14-18-7-10-25-16-18)13-17-3-2-8-22-11-17/h1-12,16H,13-15H2
• InChIKey: WHLLEPUSBPHTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-5-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: (isoquinolin-5-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• Synonyms: (isoquinolin-5-ylmethyl)(pyridin-3-ylmethyl)(3-thienylmethyl)amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.24
• LOG S: -2.18
• Polar Surface Area: 29.02 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1144494
• LogD (pH = 7.4): 2.959814
• Log P: 3.6981626
• Molar Refractivity: 103.0681 cm^3
• Polarizability: 40.98626 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 6