4-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-butyl-1-methylpiperazin-2-one

• ChemBase ID: 525972
• Molecular Formular: C14H22N4O2S
• Molecular Mass: 310.41508
• Monoisotopic Mass: 310.14634696
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)c(nc(s1)N)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C14H22N4O2S/c1-4-5-6-10-12(19)17(3)7-8-18(10)13(20)11-9(2)16-14(15)21-11/h10H,4-8H2,1-3H3,(H2,15,16)
• InChIKey: HRTLAUDDNOYPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
• Synonyms: 4-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-butyl-1-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.811521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9741714
• LogD (pH = 7.4): 0.9764277
• Log P: 0.9764565
• Molar Refractivity: 82.6386 cm^3
• Polarizability: 30.978947 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.08
• LOG S: -2.84
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4