1-[(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 855322
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(nnn(c1)CC1CN(c2c3c(scc3C)ncn2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C16H18N6O2S/c1-10-8-25-15-13(10)14(17-9-18-15)21-4-2-3-11(5-21)6-22-7-12(16(23)24)19-20-22/h7-9,11H,2-6H2,1H3,(H,23,24)
• InChIKey: RTXNRUOAIVRPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9531279
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.497357
• LogD (pH = 7.4): -0.55536056
• Log P: 1.8784996
• Molar Refractivity: 106.1831 cm^3
• Polarizability: 35.14442 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.61
• LOG S: -3.19
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4