2,4-dimethoxy-6-[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3,5-triazine

• ChemBase ID: 729422
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(n1)OC)OC)C2)C(CCC)C
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)c1nc(OC)nc(n1)OC)C
• InChI: InChI=1S/C16H24N6O2/c1-5-6-10(2)13-11-9-22(8-7-12(11)20-21-13)14-17-15(23-3)19-16(18-14)24-4/h10H,5-9H2,1-4H3,(H,20,21)
• InChIKey: QAZOITLOBQGFRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-6-[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3,5-triazine
• IUPAC Traditional name: 2,4-dimethoxy-6-[3-(pentan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3,5-triazine
• Synonyms: 5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(1-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.70675
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.7074258
• LogD (pH = 7.4): 3.7086506
• Log P: 3.7086663
• Molar Refractivity: 94.307 cm^3
• Polarizability: 34.1301 Å^3
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.87
• LOG S: -4.93
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 6