4-(1-phenyl-1H-pyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine

• ChemBase ID: 518449
• Molecular Formular: C17H17N5S
• Molecular Mass: 323.41538
• Monoisotopic Mass: 323.12046657
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NC1CCSC1
• Canonical SMILES: C1SCC(C1)Nc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H17N5S/c1-2-4-15(5-3-1)22-11-13(10-19-22)16-6-8-18-17(21-16)20-14-7-9-23-12-14/h1-6,8,10-11,14H,7,9,12H2,(H,18,20,21)
• InChIKey: DDIHQDKSEWWFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-phenyl-1H-pyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
• Synonyms: 4-(1-phenyl-1H-pyrazol-4-yl)-N-(tetrahydro-3-thienyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.69086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9548774
• LogD (pH = 7.4): 2.9569602
• Log P: 2.956987
• Molar Refractivity: 95.7297 cm^3
• Polarizability: 37.44609 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -4.44
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4