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

• ChemBase ID: 574699
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cnc(nc2)SCC)CC1)O)c1nccnc1
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C17H22N6O2S/c1-2-26-17-20-7-12(8-21-17)10-23-6-3-13(15(24)11-23)22-16(25)14-9-18-4-5-19-14/h4-5,7-9,13,15,24H,2-3,6,10-11H2,1H3,(H,22,25)/t13-,15-/m1/s1
• InChIKey: VCMJOLCUYHTHBL-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504053
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3651878
• LogD (pH = 7.4): -0.35851824
• Log P: -0.304425
• Molar Refractivity: 100.6751 cm^3
• Polarizability: 38.442432 Å^3
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.64
• LOG S: -2.69
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 6