1-(4-methyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidin-5-yl)ethan-1-one

• ChemBase ID: 402132
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C17H23N5O/c1-12-8-19-22(10-12)11-15-4-6-21(7-5-15)17-18-9-16(14(3)23)13(2)20-17/h8-10,15H,4-7,11H2,1-3H3
• InChIKey: GIZFMYRSHBKIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methyl-2-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}pyrimidin-5-yl)ethanone
• Synonyms: 1-(4-methyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidin-5-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.755901
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7358811
• LogD (pH = 7.4): 1.7373292
• Log P: 1.7373477
• Molar Refractivity: 102.3748 cm^3
• Polarizability: 33.5953 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4