2-methyl-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 342312
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: n1(c(=O)c2c(nc1C)scc2)CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cn1c(C)nc2c(c1=O)ccs2
• InChI: InChI=1S/C19H21N5O3S/c1-12-21-18-14(5-9-28-18)19(27)24(12)11-15(25)23-7-3-4-13(10-23)16(26)17-20-6-8-22(17)2/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3
• InChIKey: WUALAHIPILWPLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-3-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-methyl-3-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58113
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5115513
• LogD (pH = 7.4): 0.52774435
• Log P: 0.5279554
• Molar Refractivity: 105.6262 cm^3
• Polarizability: 39.05846 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.42
• LOG S: -3.33
• Polar Surface Area: 90.09 Å^2
• Rotatable Bonds: 4