3-[(isoquinolin-5-ylmethyl)(methyl)amino]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 691351
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: c1(c2c(cncc2)ccc1)CN(CCC(=O)NCc1sccc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)CCC(=O)NCc1cccs1
• InChI: InChI=1S/C19H21N3OS/c1-22(10-8-19(23)21-13-17-6-3-11-24-17)14-16-5-2-4-15-12-20-9-7-18(15)16/h2-7,9,11-12H,8,10,13-14H2,1H3,(H,21,23)
• InChIKey: IHFUOKWVNHWRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(isoquinolin-5-ylmethyl)(methyl)amino]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(isoquinolin-5-ylmethyl)(methyl)amino]-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 3-[(isoquinolin-5-ylmethyl)(methyl)amino]-N-(2-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94885385
• LogD (pH = 7.4): 0.5518757
• Log P: 2.455531
• Molar Refractivity: 97.8994 cm^3
• Polarizability: 38.978207 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.94
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7