methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl](1,3-thiazol-4-ylmethyl)amine

• ChemBase ID: 840819
• Molecular Formular: C15H19N3S
• Molecular Mass: 273.39646
• Monoisotopic Mass: 273.12996862
• SMILES: n1c(csc1)CN(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN(Cc1cscn1)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C15H19N3S/c1-17(9-15-10-19-11-16-15)6-12-3-4-13-7-18(2)8-14(13)5-12/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: IIMXIMDPUVEPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl](1,3-thiazol-4-ylmethyl)amine
• IUPAC Traditional name: methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl](1,3-thiazol-4-ylmethyl)amine
• Synonyms: N-methyl-1-(2-methyl-2,3-dihydro-1H-isoindol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8781113
• LogD (pH = 7.4): 1.5491238
• Log P: 2.0720046
• Molar Refractivity: 80.9968 cm^3
• Polarizability: 31.05929 Å^3
• Polar Surface Area: 19.37 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: 1.33
• LOG S: -1.32
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4