[1-(2-methyl-1,3-thiazol-4-yl)ethyl]({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl})amine

• ChemBase ID: 370495
• Molecular Formular: C20H27N3S
• Molecular Mass: 341.51348
• Monoisotopic Mass: 341.19256888
• SMILES: n1(c(c(c2c1cccc2)CNC(c1nc(sc1)C)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CNC(c1csc(n1)C)C)C
• InChI: InChI=1S/C20H27N3S/c1-13(2)11-23-15(4)18(17-8-6-7-9-20(17)23)10-21-14(3)19-12-24-16(5)22-19/h6-9,12-14,21H,10-11H2,1-5H3
• InChIKey: ANMACBWYXMHNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methyl-1,3-thiazol-4-yl)ethyl]({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl})amine
• IUPAC Traditional name: [1-(2-methyl-1,3-thiazol-4-yl)ethyl]({[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl})amine
• Synonyms: N-[(1-isobutyl-2-methyl-1H-indol-3-yl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.109252
• LogD (pH = 7.4): 3.834281
• Log P: 4.454464
• Molar Refractivity: 102.4165 cm^3
• Polarizability: 40.795635 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.18
• LOG S: -4.25
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6