1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 783423
• Molecular Formular: C21H23N5OS2
• Molecular Mass: 425.57022
• Monoisotopic Mass: 425.13440238
• SMILES: N1(C(=O)Cc2ncsc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1)Cc1cscn1
• InChI: InChI=1S/C21H23N5OS2/c1-15-9-23-21(29-12-16-4-2-6-22-10-16)25-20(15)17-5-3-7-26(11-17)19(27)8-18-13-28-14-24-18/h2,4,6,9-10,13-14,17H,3,5,7-8,11-12H2,1H3
• InChIKey: BKNCDNWTTZDHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-(1,3-thiazol-4-yl)ethanone
• Synonyms: 5-methyl-2-[(3-pyridinylmethyl)thio]-4-[1-(1,3-thiazol-4-ylacetyl)-3-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0748255
• LogD (pH = 7.4): 3.151863
• Log P: 3.1529634
• Molar Refractivity: 116.9666 cm^3
• Polarizability: 44.663574 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.88
• LOG S: -5.25
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 6