2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 493518
• 分子式: C14H16N6OS2
• 平均质量: 348.44644
• 单一同位素质量: 348.08270116
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C14H16N6OS2/c1-9-11(20-7-3-5-16-13(20)17-9)12(21)15-6-4-8-22-14-19-18-10(2)23-14/h3,5,7H,4,6,8H2,1-2H3,(H,15,21)
• InChIKey: WZIUGFLVKQNWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.808791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.098618045
• LogD (pH = 7.4): -0.09853786
• Log P: -0.09853684
• 摩尔折射率: 94.2414 cm^3
• 极化性: 33.974503 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.12
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6