N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 568859
• Molecular Formular: C16H23N7OS
• Molecular Mass: 361.46512
• Monoisotopic Mass: 361.16847939
• SMILES: s1c(NC(=O)N2CCN(c3ncccn3)CC2)nnc1C(CC)(C)C
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)N1CCN(CC1)c1ncccn1)(C)C
• InChI: InChI=1S/C16H23N7OS/c1-4-16(2,3)12-20-21-14(25-12)19-15(24)23-10-8-22(9-11-23)13-17-6-5-7-18-13/h5-7H,4,8-11H2,1-3H3,(H,19,21,24)
• InChIKey: JUMSQBNFKAYMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• Synonyms: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.286385
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6426172
• LogD (pH = 7.4): 2.6441817
• Log P: 2.6447442
• Molar Refractivity: 100.0986 cm^3
• Polarizability: 36.21361 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -2.88
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 4