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

• ChemBase ID: 857037
• Molecular Formular: C18H24N4S
• Molecular Mass: 328.47496
• Monoisotopic Mass: 328.17216779
• SMILES: n1(c(c(c2c1cccc2)CNCc1nc(sc1)N)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CNCc1csc(n1)N)C
• InChI: InChI=1S/C18H24N4S/c1-12(2)10-22-13(3)16(15-6-4-5-7-17(15)22)9-20-8-14-11-23-18(19)21-14/h4-7,11-12,20H,8-10H2,1-3H3,(H2,19,21)
• InChIKey: IOBHYKOBIYSQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.674494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2922437
• LogD (pH = 7.4): 3.014151
• Log P: 3.617959
• Molar Refractivity: 97.6556 cm^3
• Polarizability: 38.302418 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.12
• LOG S: -3.25
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6