3-{4-[4-(cyclopentylamino)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 567675
• Molecular Formular: C21H29N5O3S2
• Molecular Mass: 463.61666
• Monoisotopic Mass: 463.17118181
• SMILES: c1(c(c2c(s1)ncnc2NC1CCCC1)C)C(=O)N1CCN(C2CS(=O)(=O)CC2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CCCC1)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H29N5O3S2/c1-14-17-19(24-15-4-2-3-5-15)22-13-23-20(17)30-18(14)21(27)26-9-7-25(8-10-26)16-6-11-31(28,29)12-16/h13,15-16H,2-12H2,1H3,(H,22,23,24)
• InChIKey: QEWMXVQNTCPCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(cyclopentylamino)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{4-[4-(cyclopentylamino)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: N-cyclopentyl-6-{[4-(1,1-dioxidotetrahydro-3-thienyl)-1-piperazinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.406515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2364078
• LogD (pH = 7.4): 1.2855535
• Log P: 1.2862163
• Molar Refractivity: 123.2337 cm^3
• Polarizability: 47.318317 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -3.79
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4