5-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 608988
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: c1(c(c2c(s1)ncnc2NCC(Oc1cnccc1)C)C)C(=O)O
• Canonical SMILES: CC(Oc1cccnc1)CNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C16H16N4O3S/c1-9(23-11-4-3-5-17-7-11)6-18-14-12-10(2)13(16(21)22)24-15(12)20-8-19-14/h3-5,7-9H,6H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: DYYJNPSHNGQUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.386212
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6478208
• LogD (pH = 7.4): -0.7953108
• Log P: 1.3366915
• Molar Refractivity: 91.4179 cm^3
• Polarizability: 34.25759 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.1
• LOG S: -4.36
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6