N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 845385
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12=NCCn1c(cs2)CNC(=O)CCn1c(=O)cccc1C
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1csc2=NCCn12
• InChI: InChI=1S/C15H18N4O2S/c1-11-3-2-4-14(21)18(11)7-5-13(20)17-9-12-10-22-15-16-6-8-19(12)15/h2-4,10H,5-9H2,1H3,(H,17,20)
• InChIKey: TTWMVGSDQAYMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.377796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91407245
• LogD (pH = 7.4): -0.3758941
• Log P: -0.36195523
• 摩尔折射率: 90.5765 cm^3
• 极化性: 32.84117 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.46
• 极化表面积: 66.7 Å^2
• 可自由旋转的化学键: 5