6-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 558610
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)c(s2)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H21N5O2S/c1-12-13(2)26-18-20-8-15(17(25)23(12)18)16(24)22-6-3-4-14(10-22)9-21-7-5-19-11-21/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3
• InChIKey: HORKOTDYCHHVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 6-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 6-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48037326
• LogD (pH = 7.4): 0.94458467
• Log P: 1.0129628
• Molar Refractivity: 103.1417 cm^3
• Polarizability: 38.36236 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.64
• LOG S: -2.67
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 3