7-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 831795
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: n12c(nc(cc1=O)CN1CC(CC=C(C)C)(CO)CCC1)sc(c2)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(=O)n2c(n1)sc(c2)C)CC=C(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-14(2)5-7-19(13-23)6-4-8-21(12-19)11-16-9-17(24)22-10-15(3)25-18(22)20-16/h5,9-10,23H,4,6-8,11-13H2,1-3H3
• InChIKey: UJZIZPIIPDCBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8819695
• LogD (pH = 7.4): 2.3555312
• Log P: 2.557615
• Molar Refractivity: 106.6186 cm^3
• Polarizability: 39.98684 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.65
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 5