2-{[2-(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 688211
• Molecular Formular: C20H20N6S
• Molecular Mass: 376.478
• Monoisotopic Mass: 376.14701567
• SMILES: c1(c2c(ncn1)scc2)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)Cn1ccnc1C1CCCN(C1)c1ncnc2c1ccs2
• InChI: InChI=1S/C20H20N6S/c1-2-7-21-16(5-1)13-26-10-8-22-18(26)15-4-3-9-25(12-15)19-17-6-11-27-20(17)24-14-23-19/h1-2,5-8,10-11,14-15H,3-4,9,12-13H2
• InChIKey: OAQJHHWZFZBECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[2-(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)imidazol-1-yl]methyl}pyridine
• Synonyms: 4-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2122908
• LogD (pH = 7.4): 3.1344185
• Log P: 3.2378767
• Molar Refractivity: 106.625 cm^3
• Polarizability: 40.457714 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.71
• LOG S: -2.1
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4