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

• ChemBase编号: 567675
• 分子式: C21H29N5O3S2
• 平均质量: 463.61666
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.406515
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2364078
• LogD (pH = 7.4): 1.2855535
• Log P: 1.2862163
• 摩尔折射率: 123.2337 cm^3
• 极化性: 47.318317 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.79
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4