1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 338518
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1c(C)c(s2)C)n1cncc1
• InChI: InChI=1S/C17H19N5O2S/c1-11-12(2)25-15-13(11)14(19-9-20-15)21-6-3-17(4-7-21,16(23)24)22-8-5-18-10-22/h5,8-10H,3-4,6-7H2,1-2H3,(H,23,24)
• InChIKey: QZYSOUXTOARJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.38133
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9320489
• LogD (pH = 7.4): 1.2264171
• Log P: 1.8893397
• Molar Refractivity: 96.3515 cm^3
• Polarizability: 35.999157 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: 1.73
• LOG S: -2.89
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3