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

• ChemBase编号: 487455
• 分子式: C12H17N5S2
• 平均质量: 295.42688
• 单一同位素质量: 295.09253757
• SMILES: s1c(nnc1C)SCCNc1nc(nc(c1C)C)C
• Canonical SMILES: Cc1nnc(s1)SCCNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C12H17N5S2/c1-7-8(2)14-9(3)15-11(7)13-5-6-18-12-17-16-10(4)19-12/h5-6H2,1-4H3,(H,13,14,15)
• InChIKey: QBCNCBCQOZFUMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6913444
• LogD (pH = 7.4): 1.9383126
• Log P: 2.054709
• 摩尔折射率: 83.783 cm^3
• 极化性: 30.03408 Å^3
• 极化表面积: 63.59 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: 2.92
• LOG S: -2.78
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5