4-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase ID: 770045
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H23N5OS/c25-19(16-13-21-18(22-14-16)15-2-1-5-20-12-15)24-6-3-17(4-7-24)23-8-10-26-11-9-23/h1-2,5,12-14,17H,3-4,6-11H2
• InChIKey: QWTLHGQNFKECKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}thiomorpholine
• Synonyms: 4-{1-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-4-yl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1838105
• LogD (pH = 7.4): -0.3999019
• Log P: 0.7588581
• Molar Refractivity: 115.6595 cm^3
• Polarizability: 40.462532 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.39
• LOG S: -2.23
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3