N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methylpentanamide

• ChemBase ID: 553577
• Molecular Formular: C20H24ClN3O2S
• Molecular Mass: 405.94146
• Monoisotopic Mass: 405.1277757
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCC(C)C
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCC(C)C
• InChI: InChI=1S/C20H24ClN3O2S/c1-12(2)4-5-18(25)23-11-15-9-14-8-13(10-16(21)19(14)26-15)17-6-7-22-20(24-17)27-3/h6-8,10,12,15H,4-5,9,11H2,1-3H3,(H,23,25)
• InChIKey: RYUBALMZDZXZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methylpentanamide
• IUPAC Traditional name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methylpentanamide
• Synonyms: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.544563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8340254
• LogD (pH = 7.4): 4.8343935
• Log P: 4.8343983
• Molar Refractivity: 110.2103 cm^3
• Polarizability: 44.014732 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -6.79
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5