N-{1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide

• ChemBase ID: 672079
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c1(cn(nc1)C)c1nc(N2CC(NC(=O)C)CC2)ncc1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C14H18N6O/c1-10(21)17-12-4-6-20(9-12)14-15-5-3-13(18-14)11-7-16-19(2)8-11/h3,5,7-8,12H,4,6,9H2,1-2H3,(H,17,21)
• InChIKey: VRQAUPUEHWOKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide
• IUPAC Traditional name: N-{1-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide
• Synonyms: N-{1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26601535
• LogD (pH = 7.4): 0.26754618
• Log P: 0.26756573
• Molar Refractivity: 90.7247 cm^3
• Polarizability: 30.734652 Å^3
• Polar Surface Area: 75.94 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: 0.12
• LOG S: -2.7
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3