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

• ChemBase ID: 746897
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cn1cnc2c(c1=O)scc2)C
• InChI: InChI=1S/C16H22N4O3S/c1-18(2)9-16(23)5-3-6-19(10-16)13(21)8-20-11-17-12-4-7-24-14(12)15(20)22/h4,7,11,23H,3,5-6,8-10H2,1-2H3
• InChIKey: VZXVDZITRBFUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}-2-oxoethyl)thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4995246
• LogD (pH = 7.4): -1.9024909
• Log P: -0.30243218
• Molar Refractivity: 93.7984 cm^3
• Polarizability: 34.782505 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -2.61
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4