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

• ChemBase ID: 754785
• Molecular Formular: C14H16N6O2S
• Molecular Mass: 332.38084
• Monoisotopic Mass: 332.10554478
• SMILES: c1(c(c2c(s1)ncnc2NCc1n(cnn1)CCC)C)C(=O)O
• Canonical SMILES: CCCn1cnnc1CNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C14H16N6O2S/c1-3-4-20-7-18-19-9(20)5-15-12-10-8(2)11(14(21)22)23-13(10)17-6-16-12/h6-7H,3-5H2,1-2H3,(H,21,22)(H,15,16,17)
• InChIKey: MXWIJVZHXLLIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.397925
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.83528507
• LogD (pH = 7.4): -1.9674238
• Log P: 0.96885306
• Molar Refractivity: 89.8837 cm^3
• Polarizability: 32.214565 Å^3
• Polar Surface Area: 105.82 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: 1.13
• LOG S: -2.59
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6