5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase ID: 693980
• Molecular Formular: C18H21N5O3S
• Molecular Mass: 387.45604
• Monoisotopic Mass: 387.13651056
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C18H21N5O3S/c1-26-9-7-21-6-4-19-16(21)13-3-2-5-22(12-13)17(25)14-11-15(24)20-18-23(14)8-10-27-18/h4,6,8,10-11,13H,2-3,5,7,9,12H2,1H3
• InChIKey: SVFCHMRHDPFLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• Synonyms: 5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.19915147
• LogD (pH = 7.4): 0.43163064
• Log P: 0.45945138
• Molar Refractivity: 103.9121 cm^3
• Polarizability: 39.003735 Å^3
• Polar Surface Area: 80.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.51
• LOG S: -2.9
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5