N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase ID: 348103
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)CSc2ncccn2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CSc1ncccn1
• InChI: InChI=1S/C20H24N4OS/c25-19(14-26-20-21-8-4-9-22-20)23-17-7-3-10-24(13-17)18-11-15-5-1-2-6-16(15)12-18/h1-2,4-6,8-9,17-18H,3,7,10-14H2,(H,23,25)
• InChIKey: HUAZFCRUFASGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(2-pyrimidinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20932779
• LogD (pH = 7.4): 1.5604202
• Log P: 2.5371203
• Molar Refractivity: 105.956 cm^3
• Polarizability: 40.748386 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -4.11
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5