3-{[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 479698
• Molecular Formular: C14H17N7OS
• Molecular Mass: 331.39608
• Monoisotopic Mass: 331.1215292
• SMILES: c1(c2sccc2ncn1)N1CCC(NCc2[nH]c(=O)[nH]n2)CC1
• Canonical SMILES: O=c1[nH]nc([nH]1)CNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C14H17N7OS/c22-14-18-11(19-20-14)7-15-9-1-4-21(5-2-9)13-12-10(3-6-23-12)16-8-17-13/h3,6,8-9,15H,1-2,4-5,7H2,(H2,18,19,20,22)
• InChIKey: FQVRDAGYRYCTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.560936
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5133457
• LogD (pH = 7.4): 0.16890065
• Log P: 0.42286554
• Molar Refractivity: 87.1954 cm^3
• Polarizability: 33.757805 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.38
• LOG S: -1.94
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 4