N-benzyl-4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 703488
• Molecular Formular: C22H26N4O3S2
• Molecular Mass: 458.59684
• Monoisotopic Mass: 458.14463271
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O3S2/c1-3-26(12-16-7-5-4-6-8-16)22(27)19-15(2)18-20(24-14-25-21(18)30-19)23-11-17-9-10-31(28,29)13-17/h4-8,14,17H,3,9-13H2,1-2H3,(H,23,24,25)
• InChIKey: YIPIJODZQUCTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-benzyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-benzyl-4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.00895
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.281688
• LogD (pH = 7.4): 2.283205
• Log P: 2.2832243
• Molar Refractivity: 125.5288 cm^3
• Polarizability: 47.599335 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -4.67
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6