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

• ChemBase ID: 363164
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c12c(c(sc1ncnc2NC1CCN(C(=O)CC(C)C)CC1)C(=O)O)C
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)Nc1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C18H24N4O3S/c1-10(2)8-13(23)22-6-4-12(5-7-22)21-16-14-11(3)15(18(24)25)26-17(14)20-9-19-16/h9-10,12H,4-8H2,1-3H3,(H,24,25)(H,19,20,21)
• InChIKey: ZMPKZMRKSRQMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.398527
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.028421484
• LogD (pH = 7.4): -1.1033912
• Log P: 1.8517277
• Molar Refractivity: 102.1026 cm^3
• Polarizability: 38.254032 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -3.75
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5