3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide

• ChemBase编号: 466436
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C15H19N3O2S2/c1-11-4-3-5-15(20)18(11)7-6-13(19)16-8-12-9-22-14(17-12)10-21-2/h3-5,9H,6-8,10H2,1-2H3,(H,16,19)
• InChIKey: MGPMPEYIZVSLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.989856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7756674
• LogD (pH = 7.4): 0.77571666
• Log P: 0.7757173
• 摩尔折射率: 92.4837 cm^3
• 极化性: 34.5013 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.31
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7