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

• ChemBase ID: 421845
• Molecular Formular: C22H26N4O4S2
• Molecular Mass: 474.59624
• Monoisotopic Mass: 474.13954733
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2
• InChI: InChI=1S/C22H26N4O4S2/c1-14-18-20(24-11-15-8-10-32(28,29)12-15)25-13-26-22(18)31-19(14)21(27)23-9-7-16-5-3-4-6-17(16)30-2/h3-6,13,15H,7-12H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: TUGXJSKCTIEBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626002
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.832168
• LogD (pH = 7.4): 1.8337107
• Log P: 1.8337303
• Molar Refractivity: 127.1017 cm^3
• Polarizability: 48.30363 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.6
• LOG S: -5.82
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 7