5-methyl-4-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 330706
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: c12c(c(sc1ncnc2NC(Cc1[nH]nc(c1)C)C)C(=O)O)C
• Canonical SMILES: CC(Nc1ncnc2c1c(C)c(s2)C(=O)O)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C15H17N5O2S/c1-7(4-10-5-8(2)19-20-10)18-13-11-9(3)12(15(21)22)23-14(11)17-6-16-13/h5-7H,4H2,1-3H3,(H,19,20)(H,21,22)(H,16,17,18)
• InChIKey: KDSFIIAMMNAQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-methyl-4-{[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.155632
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.10224124
• LogD (pH = 7.4): -1.2323837
• Log P: 1.1867816
• Molar Refractivity: 90.657 cm^3
• Polarizability: 32.972446 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.0
• LOG S: -4.18
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5