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

• ChemBase编号: 742352
• 分子式: C11H15N5O2S3
• 平均质量: 345.4641
• 单一同位素质量: 345.03878775
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCSc1sc(nn1)C)C
• Canonical SMILES: Cc1ncc(c(n1)NCCSc1nnc(s1)C)S(=O)(=O)C
• InChI: InChI=1S/C11H15N5O2S3/c1-7-13-6-9(21(3,17)18)10(14-7)12-4-5-19-11-16-15-8(2)20-11/h6H,4-5H2,1-3H3,(H,12,13,14)
• InChIKey: KHMIZXNMBCAMLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.504272
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2104982
• LogD (pH = 7.4): 0.21079929
• Log P: 0.21080314
• 摩尔折射率: 88.1539 cm^3
• 极化性: 32.60347 Å^3
• 极化表面积: 97.73 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.52
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 6