N-(1-{1-[2-(quinazolin-4-yloxy)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 340566
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: c1(n(ncc1)C1CCN(C(=O)COc2c3c(ncn2)cccc3)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C20H22N6O3/c1-14(27)24-18-6-9-23-26(18)15-7-10-25(11-8-15)19(28)12-29-20-16-4-2-3-5-17(16)21-13-22-20/h2-6,9,13,15H,7-8,10-12H2,1H3,(H,24,27)
• InChIKey: VJPIWTPIRNHFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(quinazolin-4-yloxy)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: N-(2-{1-[2-(quinazolin-4-yloxy)acetyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• Synonyms: N-(1-{1-[2-(4-quinazolinyloxy)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.61258
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.54454106
• LogD (pH = 7.4): 0.5449797
• Log P: 0.54498553
• Molar Refractivity: 117.8181 cm^3
• Polarizability: 41.400803 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: 0.49
• LOG S: -4.66
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5