2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 520624
• 分子式: C14H15N5OS2
• 平均质量: 333.4318
• 单一同位素质量: 333.07180213
• SMILES: c12n(c(cn1)CNC(=O)CSc1sc(nn1)C)cccc2C
• Canonical SMILES: O=C(NCc1cnc2n1cccc2C)CSc1nnc(s1)C
• InChI: InChI=1S/C14H15N5OS2/c1-9-4-3-5-19-11(7-16-13(9)19)6-15-12(20)8-21-14-18-17-10(2)22-14/h3-5,7H,6,8H2,1-2H3,(H,15,20)
• InChIKey: CXSDSZNYFFIAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.250477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.051321592
• LogD (pH = 7.4): 0.66732234
• Log P: 0.7114059
• 摩尔折射率: 90.4229 cm^3
• 极化性: 33.18152 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 0.58
• LOG S: -2.13
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5