1-[(3S)-1-benzylpiperidin-3-yl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase ID: 595997
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)N[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O2S/c25-17-16(11-20-19-24(17)9-10-27-19)22-18(26)21-15-7-4-8-23(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,9-11,15H,4,7-8,12-13H2,(H2,21,22,26)/t15-/m0/s1
• InChIKey: OTRYEDKYOUWWBQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-1-benzylpiperidin-3-yl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• IUPAC Traditional name: 1-[(3S)-1-benzylpiperidin-3-yl]-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• Synonyms: N-[(3S)-1-benzylpiperidin-3-yl]-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7262074
• LogD (pH = 7.4): 1.0478922
• Log P: 1.9208678
• Molar Refractivity: 106.3003 cm^3
• Polarizability: 40.504177 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -3.38
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 4