2-[4-(5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 490474
• 分子式: C20H25N5O2S2
• 平均质量: 431.5748
• 单一同位素质量: 431.14496707
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)C)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C
• InChI: InChI=1S/C20H25N5O2S2/c1-13-16-18(23-14(2)15-4-3-11-28-15)21-12-22-19(16)29-17(13)20(27)25-7-5-24(6-8-25)9-10-26/h3-4,11-12,14,26H,5-10H2,1-2H3,(H,21,22,23)
• InChIKey: NDKVJMXIPOUIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]ethanol
• 别名: 2-{4-[(5-methyl-4-{[1-(2-thienyl)ethyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-1-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.528663
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8316163
• LogD (pH = 7.4): 2.4948323
• Log P: 2.5152583
• 摩尔折射率: 118.4831 cm^3
• 极化性: 44.23915 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.55
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6