5-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 771644
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(sc2c(c1)CN(C(=O)Cn1c(=O)c(ccc1)OC)CC2)C(=O)N(C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C18H21N3O4S/c1-19(2)18(24)15-9-12-10-20(8-6-14(12)26-15)16(22)11-21-7-4-5-13(25-3)17(21)23/h4-5,7,9H,6,8,10-11H2,1-3H3
• InChIKey: SSBXBUGEHOEXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.240911
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33260867
• LogD (pH = 7.4): 0.33260867
• Log P: 0.33260867
• 摩尔折射率: 100.9392 cm^3
• 极化性: 37.029076 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.34
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4