N-methyl-2-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 784653
• Molecular Formular: C15H14N4OS3
• Molecular Mass: 362.49286
• Monoisotopic Mass: 362.03297409
• SMILES: n1c(scc1CN(C(=O)c1cnc(nc1)SC)C)c1sccc1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H14N4OS3/c1-19(14(20)10-6-16-15(21-2)17-7-10)8-11-9-23-13(18-11)12-4-3-5-22-12/h3-7,9H,8H2,1-2H3
• InChIKey: SHXWYAPZSGICBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: N-methyl-2-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: N-methyl-2-(methylthio)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.921358
• LogD (pH = 7.4): 2.9213867
• Log P: 2.9213872
• Molar Refractivity: 105.5893 cm^3
• Polarizability: 36.333595 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.7
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5