ethyl 2-(1-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)acetate

• ChemBase编号: 715063
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(c(c2c(s1)nc[nH]c2=O)C)C(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C17H21N3O4S/c1-3-24-12(21)8-11-6-4-5-7-20(11)17(23)14-10(2)13-15(22)18-9-19-16(13)25-14/h9,11H,3-8H2,1-2H3,(H,18,19,22)
• InChIKey: JZVBNQZDDDYBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)acetate
• 别名: ethyl {1-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 9.789075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7428185
• LogD (pH = 7.4): 1.7412996
• Log P: 1.7428643
• 摩尔折射率: 94.9761 cm^3
• 极化性: 35.018803 Å^3
• 极化表面积: 88.07 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.07
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 5