3-methyl-3-{4-[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 534697
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C2=CCN(Cc3ncccn3)CC2)(CC1)C
• Canonical SMILES: O=S1(=O)CCC(C1)(C)n1ncc(c1)C1=CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C18H23N5O2S/c1-18(5-10-26(24,25)14-18)23-12-16(11-21-23)15-3-8-22(9-4-15)13-17-19-6-2-7-20-17/h2-3,6-7,11-12H,4-5,8-10,13-14H2,1H3
• InChIKey: PJJLBYNDEPISNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-{4-[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-methyl-3-{4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 2-{[4-[1-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.07336534
• LogD (pH = 7.4): 0.10053125
• Log P: 0.1008888
• Molar Refractivity: 112.3499 cm^3
• Polarizability: 39.285343 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.93
• LOG S: -1.43
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4