N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 739291
• Molecular Formular: C17H20N4O2S2
• Molecular Mass: 376.4963
• Monoisotopic Mass: 376.1027679
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)CCc1c(ncs1)C)c(c(s2)C)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H20N4O2S2/c1-9-11(3)25-17-15(9)16(23)20-13(21-17)6-7-18-14(22)5-4-12-10(2)19-8-24-12/h8H,4-7H2,1-3H3,(H,18,22)(H,20,21,23)
• InChIKey: MVISZLBKVKFXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.526667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2115197
• LogD (pH = 7.4): 2.2096434
• Log P: 2.212401
• Molar Refractivity: 100.3169 cm^3
• Polarizability: 36.82377 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.93
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6