4-({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 511604
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: c12c(c(sc1ncnc2NC(c1n(cnn1)CCCOC)C)C(=O)O)C
• Canonical SMILES: COCCCn1cnnc1C(Nc1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C16H20N6O3S/c1-9-11-13(17-7-18-15(11)26-12(9)16(23)24)20-10(2)14-21-19-8-22(14)5-4-6-25-3/h7-8,10H,4-6H2,1-3H3,(H,23,24)(H,17,18,20)
• InChIKey: CHRIBOZJPHFSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.388087
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.1330622
• LogD (pH = 7.4): -2.2650514
• Log P: 0.68276805
• Molar Refractivity: 101.0139 cm^3
• Polarizability: 36.607204 Å^3
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.46
• LOG S: -2.34
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 8