methyl 5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 320131
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c12c(n[nH]c2CCN(c2c3c(nc(n2)C)scc3)C1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C15H15N5O2S/c1-8-16-13(9-4-6-23-14(9)17-8)20-5-3-11-10(7-20)12(19-18-11)15(21)22-2/h4,6H,3,5,7H2,1-2H3,(H,18,19)
• InChIKey: UENKBHABTBJBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: methyl 5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2791576
• LogD (pH = 7.4): 2.3757858
• Log P: 2.3785372
• Molar Refractivity: 88.6323 cm^3
• Polarizability: 32.567734 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -2.78
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3