N-[(3R,4R)-3-hydroxy-1-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 324658
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: n1c(N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)cc(nc1SC)C
• Canonical SMILES: CSc1nc(cc(n1)C)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C17H21N5O2S/c1-11-9-15(21-17(19-11)25-2)22-8-6-12(14(23)10-22)20-16(24)13-5-3-4-7-18-13/h3-5,7,9,12,14,23H,6,8,10H2,1-2H3,(H,20,24)/t12-,14-/m1/s1
• InChIKey: MJGMAUBUUNCZAH-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[6-methyl-2-(methylthio)pyrimidin-4-yl]piperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065936
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7584132
• LogD (pH = 7.4): 1.5233027
• Log P: 1.5526922
• Molar Refractivity: 98.8251 cm^3
• Polarizability: 37.020542 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -2.33
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4