3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 517352
• Molecular Formular: C15H15N5OS2
• Molecular Mass: 345.4425
• Monoisotopic Mass: 345.07180213
• SMILES: n1c(scc1CNC(=O)CCc1c(ncs1)C)c1ncccn1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H15N5OS2/c1-10-12(23-9-19-10)3-4-13(21)18-7-11-8-22-15(20-11)14-16-5-2-6-17-14/h2,5-6,8-9H,3-4,7H2,1H3,(H,18,21)
• InChIKey: XVLWNMVACRQUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6998217
• LogD (pH = 7.4): 1.7001965
• Log P: 1.7002013
• Molar Refractivity: 109.7631 cm^3
• Polarizability: 33.72436 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -2.05
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6