1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase ID: 435414
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H18N6O2S/c23-14-13(9-18-16-22(14)6-7-25-16)19-15(24)17-8-12-10-4-2-1-3-5-11(10)20-21-12/h6-7,9H,1-5,8H2,(H,20,21)(H2,17,19,24)
• InChIKey: FFXSYPIKVAHPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• IUPAC Traditional name: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34921
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4831183
• LogD (pH = 7.4): 1.4832255
• Log P: 1.4832312
• Molar Refractivity: 96.3499 cm^3
• Polarizability: 35.68535 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.09
• LOG S: -3.2
• Polar Surface Area: 104.18 Å^2
• Rotatable Bonds: 3