1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 718045
• Molecular Formular: C14H15N7OS
• Molecular Mass: 329.3802
• Monoisotopic Mass: 329.10587914
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: Cc1nc2ccsc2c(n1)N1CCN(CC1)C(=O)c1nc[nH]n1
• InChI: InChI=1S/C14H15N7OS/c1-9-17-10-2-7-23-11(10)13(18-9)20-3-5-21(6-4-20)14(22)12-15-8-16-19-12/h2,7-8H,3-6H2,1H3,(H,15,16,19)
• InChIKey: RLIBEGVTRABEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 2-methyl-4-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]thieno[3,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226341
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7681956
• LogD (pH = 7.4): 1.7776619
• Log P: 1.8378023
• Molar Refractivity: 88.5711 cm^3
• Polarizability: 32.67557 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -2.31
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2