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

• ChemBase ID: 383721
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c12c(c(sc1ncnc2NC(Cc1ncccc1C)C)C(=O)O)C
• Canonical SMILES: CC(Nc1ncnc2c1c(C)c(s2)C(=O)O)Cc1ncccc1C
• InChI: InChI=1S/C17H18N4O2S/c1-9-5-4-6-18-12(9)7-10(2)21-15-13-11(3)14(17(22)23)24-16(13)20-8-19-15/h4-6,8,10H,7H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: IUPMFERLPVKNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.397112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6201688
• LogD (pH = 7.4): 0.37991697
• Log P: 1.7207065
• Molar Refractivity: 94.6967 cm^3
• Polarizability: 35.23337 Å^3
• Polar Surface Area: 88.0 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: 3.35
• LOG S: -3.26
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5