N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

• ChemBase编号: 644132
• 分子式: C13H17N5OS2
• 平均质量: 323.43698
• 单一同位素质量: 323.08745219
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCSc1sc(nn1)C
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCSc1nnc(s1)C
• InChI: InChI=1S/C13H17N5OS2/c1-9-16-17-13(21-9)20-7-5-12(19)15-11-8-14-10-4-2-3-6-18(10)11/h8H,2-7H2,1H3,(H,15,19)
• InChIKey: LDEQISJKXZDNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• 别名: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.811099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5372309
• LogD (pH = 7.4): 1.187842
• Log P: 1.2184771
• 摩尔折射率: 86.2144 cm^3
• 极化性: 31.77369 Å^3
• 极化表面积: 72.7 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: 1.75
• LOG S: -3.05
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5