N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 714123
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c12c(sc(c1C)C(=O)NCCc1nc(nc(c1)O)C)ncn(c2=O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2sc3c(c2C)c(=O)n(cn3)C)nc(n1)C
• InChI: InChI=1S/C16H17N5O3S/c1-8-12-15(18-7-21(3)16(12)24)25-13(8)14(23)17-5-4-10-6-11(22)20-9(2)19-10/h6-7H,4-5H2,1-3H3,(H,17,23)(H,19,20,22)
• InChIKey: SEVXJNNVGRARIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998044
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2319477
• LogD (pH = 7.4): 1.2319869
• Log P: 1.2319982
• Molar Refractivity: 95.2351 cm^3
• Polarizability: 34.116627 Å^3
• Polar Surface Area: 107.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.46
• LOG S: -2.21
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 4