2-methyl-6-(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 674745
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c12c(N3CC(c4nc([nH]c(=O)c4)C)CCC3)ncnc1scc2C
• Canonical SMILES: Cc1[nH]c(=O)cc(n1)C1CCCN(C1)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C17H19N5OS/c1-10-8-24-17-15(10)16(18-9-19-17)22-5-3-4-12(7-22)13-6-14(23)21-11(2)20-13/h6,8-9,12H,3-5,7H2,1-2H3,(H,20,21,23)
• InChIKey: RDMDQCTUVOPRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-6-(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-3H-pyrimidin-4-one
• Synonyms: 2-methyl-6-[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1762562
• LogD (pH = 7.4): 2.1790564
• Log P: 2.18412
• Molar Refractivity: 96.4007 cm^3
• Polarizability: 35.61714 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.5
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2