methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})[(1-propyl-1H-imidazol-2-yl)methyl]amine

• ChemBase ID: 564855
• Molecular Formular: C15H24N4S
• Molecular Mass: 292.44286
• Monoisotopic Mass: 292.17216779
• SMILES: n1c(scc1CN(Cc1n(ccn1)CCC)C)C(C)C
• Canonical SMILES: CCCn1ccnc1CN(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C15H24N4S/c1-5-7-19-8-6-16-14(19)10-18(4)9-13-11-20-15(17-13)12(2)3/h6,8,11-12H,5,7,9-10H2,1-4H3
• InChIKey: HOSSCOWKTSGDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})[(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC Traditional name: [(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)[(1-propylimidazol-2-yl)methyl]amine
• Synonyms: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2222042
• LogD (pH = 7.4): 2.784885
• Log P: 2.8036702
• Molar Refractivity: 83.9927 cm^3
• Polarizability: 32.442055 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -2.69
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7