1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 508276
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(N2CCN(C(=O)CCc3c(ncs3)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H23N5OS/c1-12-10-13(2)20-17(19-12)22-8-6-21(7-9-22)16(23)5-4-15-14(3)18-11-24-15/h10-11H,4-9H2,1-3H3
• InChIKey: VAGZHNGEVVCPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 4,6-dimethyl-2-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2630227
• LogD (pH = 7.4): 1.3732239
• Log P: 1.3748305
• Molar Refractivity: 95.6621 cm^3
• Polarizability: 35.7349 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -3.59
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4