N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(6-hydroxypyrimidin-4-yl)methyl]amino}acetamide

• ChemBase ID: 596817
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1cc(ncn1)O
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1ncnc(c1)O)C
• InChI: InChI=1S/C14H20N6O2/c1-4-20-10(3)14(9(2)19-20)18-13(22)7-15-6-11-5-12(21)17-8-16-11/h5,8,15H,4,6-7H2,1-3H3,(H,18,22)(H,16,17,21)
• InChIKey: XIXIWAYMKSSWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(6-hydroxypyrimidin-4-yl)methyl]amino}acetamide
• IUPAC Traditional name: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(6-hydroxypyrimidin-4-yl)methyl]amino}acetamide
• Synonyms: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(6-hydroxypyrimidin-4-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.238602
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.82182574
• LogD (pH = 7.4): -0.02225732
• Log P: 0.008333094
• Molar Refractivity: 95.4976 cm^3
• Polarizability: 30.968529 Å^3
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.07
• LOG S: -1.81
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 6