2-methyl-6-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase ID: 478382
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H19N5OS/c1-10-18-14(9-15(23)19-10)12-3-6-22(7-4-12)16-13-5-8-24-17(13)21-11(2)20-16/h5,8-9,12H,3-4,6-7H2,1-2H3,(H,18,19,23)
• InChIKey: QKLBCEDPEHPOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693321
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.839955
• LogD (pH = 7.4): 3.9473076
• Log P: 3.9488704
• Molar Refractivity: 95.3523 cm^3
• Polarizability: 35.548424 Å^3
• Polar Surface Area: 75.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -2.69
• Polar Surface Area: 75.03 Å^2
• Rotatable Bonds: 2