6-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidin-4-amine

• ChemBase编号: 460873
• 分子式: C11H15N5OS2
• 平均质量: 297.3997
• 单一同位素质量: 297.07180213
• SMILES: s1c(nnc1C)SCCCNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H15N5OS2/c1-8-15-16-11(19-8)18-5-3-4-12-9-6-10(17-2)14-7-13-9/h6-7H,3-5H2,1-2H3,(H,12,13,14)
• InChIKey: YEQQYSVKFYUQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.908396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4274561
• LogD (pH = 7.4): 1.5209032
• Log P: 1.522238
• 摩尔折射率: 81.014 cm^3
• 极化性: 29.141415 Å^3
• 极化表面积: 72.82 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.14
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 7