methyl 5-(2-amino-5-methylpyrimidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 354774
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: c12c(n[nH]c2CCN(c2nc(ncc2C)N)C1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)c1nc(N)ncc1C
• InChI: InChI=1S/C13H16N6O2/c1-7-5-15-13(14)16-11(7)19-4-3-9-8(6-19)10(18-17-9)12(20)21-2/h5H,3-4,6H2,1-2H3,(H,17,18)(H2,14,15,16)
• InChIKey: RPNCBZFPLNIPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-amino-5-methylpyrimidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(2-amino-5-methylpyrimidin-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: methyl 5-(2-amino-5-methylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.897192
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15731674
• LogD (pH = 7.4): 0.9087204
• Log P: 1.0646908
• Molar Refractivity: 80.4028 cm^3
• Polarizability: 28.212505 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.91
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 3