4-(2-methyl-1H-imidazol-1-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase ID: 332913
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2c3c(ncn2)scc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1ccs2)n1ccnc1C
• InChI: InChI=1S/C16H17N5O2S/c1-11-17-5-8-21(11)16(15(22)23)3-6-20(7-4-16)13-12-2-9-24-14(12)19-10-18-13/h2,5,8-10H,3-4,6-7H2,1H3,(H,22,23)
• InChIKey: RZNUOYKRLNNXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.423994
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41486007
• LogD (pH = 7.4): 0.09523735
• Log P: 0.4142905
• Molar Refractivity: 90.6947 cm^3
• Polarizability: 34.252907 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.07
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3