({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase ID: 580518
• Molecular Formular: C21H32N4S
• Molecular Mass: 372.57058
• Monoisotopic Mass: 372.23476804
• SMILES: n1c(csc1C)CN(Cc1cc(c(cc1C)C)CN1CCN(CC1)C)C
• Canonical SMILES: CN(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)Cc1csc(n1)C
• InChI: InChI=1S/C21H32N4S/c1-16-10-17(2)20(13-25-8-6-23(4)7-9-25)11-19(16)12-24(5)14-21-15-26-18(3)22-21/h10-11,15H,6-9,12-14H2,1-5H3
• InChIKey: USZWDJACVLWOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC Traditional name: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• Synonyms: 1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9118984
• LogD (pH = 7.4): 2.0633683
• Log P: 3.3178043
• Molar Refractivity: 113.0154 cm^3
• Polarizability: 43.415142 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.35
• LOG S: -2.92
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 6