2-[5-amino-3-(thiophen-2-yl)-1H-pyrazol-1-yl]-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 115536
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: n1(c2nc(cc(=O)[nH]2)C(C)C)nc(cc1N)c1sccc1
• Canonical SMILES: CC(c1cc(=O)[nH]c(n1)n1nc(cc1N)c1cccs1)C
• InChI: InChI=1S/C14H15N5OS/c1-8(2)9-7-13(20)17-14(16-9)19-12(15)6-10(18-19)11-4-3-5-21-11/h3-8H,15H2,1-2H3,(H,16,17,20)
• InChIKey: KWHMVJVSDMQNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-amino-3-(thiophen-2-yl)-1H-pyrazol-1-yl]-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[5-amino-3-(thiophen-2-yl)pyrazol-1-yl]-6-isopropyl-3H-pyrimidin-4-one
• Synonyms: 2-[5-amino-3-(2-thienyl)-1H-pyrazol-1-yl]-6-isopropylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11986617
• PubChem SID: 162101448
• PubChem CID: 33677667

CALCULATED PROPERTIES

• Acid pKa: 10.823915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0022595
• LogD (pH = 7.4): 2.0024388
• Log P: 2.0025878
• Molar Refractivity: 93.6136 cm^3
• Polarizability: 31.742949 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.66206

Product Information

• Purity: 95+%