methyl 5-(6-ethylpyrimidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 516700
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(ncn1)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)c1ncnc(c1)CC
• InChI: InChI=1S/C14H17N5O2/c1-3-9-6-12(16-8-15-9)19-5-4-11-10(7-19)13(18-17-11)14(20)21-2/h6,8H,3-5,7H2,1-2H3,(H,17,18)
• InChIKey: OASUYPWUOUITHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(6-ethylpyrimidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(6-ethylpyrimidin-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: methyl 5-(6-ethylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0952157
• LogD (pH = 7.4): 1.5223571
• Log P: 1.5333154
• Molar Refractivity: 79.9336 cm^3
• Polarizability: 28.87985 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.85
• LOG S: -2.02
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4