N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 414213
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)C1(COC)CCC1)c(c(s2)C)C
• Canonical SMILES: COCC1(CCC1)C(=O)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H23N3O3S/c1-10-11(2)24-15-13(10)14(21)19-12(20-15)5-8-18-16(22)17(9-23-3)6-4-7-17/h4-9H2,1-3H3,(H,18,22)(H,19,20,21)
• InChIKey: MMCUCIUBCUACGG-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)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1526742
• LogD (pH = 7.4): 2.150957
• Log P: 2.1536248
• Molar Refractivity: 94.2831 cm^3
• Polarizability: 35.00147 Å^3
• Polar Surface Area: 79.79 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: -2.73
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6