2-(azepan-1-yl)-N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)acetamide

• ChemBase编号: 460155
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)CN1CCCCCC1)c(c(s2)C)C
• Canonical SMILES: O=C(CN1CCCCCC1)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H26N4O2S/c1-12-13(2)25-18-16(12)17(24)20-14(21-18)7-8-19-15(23)11-22-9-5-3-4-6-10-22/h3-11H2,1-2H3,(H,19,23)(H,20,21,24)
• InChIKey: JWZGZHCTHCONDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.552487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5355234
• LogD (pH = 7.4): 1.2333972
• Log P: 2.018788
• 摩尔折射率: 101.428 cm^3
• 极化性: 37.636112 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.75
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5