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

• ChemBase编号: 765729
• 分子式: C12H17N5OS2
• 平均质量: 311.42628
• 单一同位素质量: 311.08745219
• SMILES: s1c(nnc1C)SCCCNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C12H17N5OS2/c1-9-16-17-12(20-9)19-5-3-4-13-11-6-10(7-18-2)14-8-15-11/h6,8H,3-5,7H2,1-2H3,(H,13,14,15)
• InChIKey: KUJASNJUHLBUNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0261703
• LogD (pH = 7.4): 1.0424882
• Log P: 1.0427003
• 摩尔折射率: 85.2822 cm^3
• 极化性: 30.979136 Å^3
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.04
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 8