ethyl 4-[(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)amino]piperidine-1-carboxylate

• ChemBase编号: 641453
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c12c(c(=O)[nH]c(n1)CCNC1CCN(C(=O)OCC)CC1)c(c(s2)C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H26N4O3S/c1-4-25-18(24)22-9-6-13(7-10-22)19-8-5-14-20-16(23)15-11(2)12(3)26-17(15)21-14/h13,19H,4-10H2,1-3H3,(H,20,21,23)
• InChIKey: BLFXJVFLTCEBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 9.251039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3406593
• LogD (pH = 7.4): -0.38489234
• Log P: 1.2103261
• 摩尔折射率: 102.6813 cm^3
• 极化性: 38.361263 Å^3
• 极化表面积: 83.03 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: 1.35
• LOG S: -3.11
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6