ethyl 4-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-amido)piperidine-1-carboxylate

• ChemBase ID: 366334
• Molecular Formular: C25H28N6O3
• Molecular Mass: 460.52822
• Monoisotopic Mass: 460.22228879
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(C(=O)NC2CCN(C(=O)OCC)CC2)cn1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C25H28N6O3/c1-3-34-25(33)30-12-10-19(11-13-30)28-23(32)21-15-27-31(16(21)2)24-26-14-18-9-8-17-6-4-5-7-20(17)22(18)29-24/h4-7,14-15,19H,3,8-13H2,1-2H3,(H,28,32)
• InChIKey: WUNJPWZDPUNFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-amido)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-amido)piperidine-1-carboxylate
• Synonyms: ethyl 4-({[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9142005
• LogD (pH = 7.4): 2.9142094
• Log P: 2.9142098
• Molar Refractivity: 129.2937 cm^3
• Polarizability: 49.214046 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.89
• LOG S: -7.54
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 3