2-ethyl-5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine

• ChemBase ID: 493475
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c12CN(C(=O)c3cnc(nc3)CC)CCc1[nH]nc2CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)c(CC)n[nH]2
• InChI: InChI=1S/C15H19N5O/c1-3-12-11-9-20(6-5-13(11)19-18-12)15(21)10-7-16-14(4-2)17-8-10/h7-8H,3-6,9H2,1-2H3,(H,18,19)
• InChIKey: ROIXDPORVLKVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine
• IUPAC Traditional name: 2-ethyl-5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine
• Synonyms: 3-ethyl-5-[(2-ethyl-5-pyrimidinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0408533
• LogD (pH = 7.4): 1.0414803
• Log P: 1.0414884
• Molar Refractivity: 81.6613 cm^3
• Polarizability: 29.796398 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -2.78
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3