2-(4-{[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine

• ChemBase ID: 593510
• Molecular Formular: C15H17N7S
• Molecular Mass: 327.40738
• Monoisotopic Mass: 327.12661458
• SMILES: n1nc(cn1Cc1nc(sc1)c1ncccn1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1nnn(c1)Cc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H17N7S/c1-3-11(7-16-4-1)13-9-22(21-20-13)8-12-10-23-15(19-12)14-17-5-2-6-18-14/h2,5-6,9-11,16H,1,3-4,7-8H2
• InChIKey: AXDVTTAKSHNQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine
• Synonyms: 2-{4-[(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)methyl]-1,3-thiazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8376377
• LogD (pH = 7.4): -0.74969614
• Log P: 1.4638427
• Molar Refractivity: 119.5271 cm^3
• Polarizability: 33.191914 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.56
• LOG S: -1.06
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4