(isoquinolin-5-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine

• ChemBase ID: 556735
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: n1c(csc1)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cscn1
• InChI: InChI=1S/C15H15N3S/c1-18(9-14-10-19-11-17-14)8-13-4-2-3-12-7-16-6-5-15(12)13/h2-7,10-11H,8-9H2,1H3
• InChIKey: FAXATIZOGAPGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-5-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC Traditional name: (isoquinolin-5-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine
• Synonyms: (isoquinolin-5-ylmethyl)methyl(1,3-thiazol-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5151512
• LogD (pH = 7.4): 1.9893212
• Log P: 2.1511848
• Molar Refractivity: 78.1928 cm^3
• Polarizability: 31.379623 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.81
• LOG S: -1.7
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4