6-[2-(1H-pyrazol-1-yl)ethyl]-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 431030
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1cc(CN2CCSCC2)ccc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C20H23N5OS/c26-19-14-18(5-8-25-7-2-6-21-25)22-20(23-19)17-4-1-3-16(13-17)15-24-9-11-27-12-10-24/h1-4,6-7,13-14H,5,8-12,15H2,(H,22,23,26)
• InChIKey: SLMSXOIURQJXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1H-pyrazol-1-yl)ethyl]-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-[2-(pyrazol-1-yl)ethyl]-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-[2-(1H-pyrazol-1-yl)ethyl]-2-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.094119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5158062
• LogD (pH = 7.4): 1.2122002
• Log P: 1.5300385
• Molar Refractivity: 122.8513 cm^3
• Polarizability: 41.714363 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.27
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6