N-(1-cycloheptylpiperidin-3-yl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 434665
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c12c(c(c(s1)C(=O)NC1CN(C3CCCCCC3)CCC1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-13-16-18(25)21-12-22-20(16)27-17(13)19(26)23-14-7-6-10-24(11-14)15-8-4-2-3-5-9-15/h12,14-15H,2-11H2,1H3,(H,23,26)(H,21,22,25)
• InChIKey: ZKMGYBLQOVPPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.827241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06449889
• LogD (pH = 7.4): 1.7551047
• Log P: 2.870607
• Molar Refractivity: 108.811 cm^3
• Polarizability: 40.469387 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.25
• LOG S: -4.81
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3