N-[(3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 391160
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cnc(nc2)SCC)CC1)O)c1ccncc1
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H23N5O2S/c1-2-26-18-20-9-13(10-21-18)11-23-8-5-15(16(24)12-23)22-17(25)14-3-6-19-7-4-14/h3-4,6-7,9-10,15-16,24H,2,5,8,11-12H2,1H3,(H,22,25)/t15-,16-/m1/s1
• InChIKey: NCSCSRBJURCANU-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-((3R*,4R*)-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924217
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5911634
• LogD (pH = 7.4): 0.46579883
• Log P: 0.5273971
• Molar Refractivity: 103.204 cm^3
• Polarizability: 39.30625 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.45
• LOG S: -2.85
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 6