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

• ChemBase编号: 654081
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C23H29N5O3S/c1-16-19-21(24-7-6-17-4-3-5-18(14-17)31-2)25-15-26-22(19)32-20(16)23(30)28-10-8-27(9-11-28)12-13-29/h3-5,14-15,29H,6-13H2,1-2H3,(H,24,25,26)
• InChIKey: GAZNHZVBRDKVLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592931
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6327164
• LogD (pH = 7.4): 2.296346
• Log P: 2.3167918
• 摩尔折射率: 128.3926 cm^3
• 极化性: 48.00627 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.81
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7