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

• ChemBase ID: 524330
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: n1c(scc1CN(C(=O)c1c(ncnc1)CCC)C)c1sccc1
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H18N4OS2/c1-3-5-14-13(8-18-11-19-14)17(22)21(2)9-12-10-24-16(20-12)15-6-4-7-23-15/h4,6-8,10-11H,3,5,9H2,1-2H3
• InChIKey: KLYRZVSAMFLIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: N-methyl-4-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: N-methyl-4-propyl-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): 2.8908167
• LogD (pH = 7.4): 2.8908582
• Log P: 2.8908587
• Molar Refractivity: 106.7038 cm^3
• Polarizability: 36.846046 Å^3
• Polar Surface Area: 58.98 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: -3.82
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6