6-methyl-N4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 716756
• 分子式: C10H14N6S2
• 平均质量: 282.38836
• 单一同位素质量: 282.07213648
• SMILES: s1c(nnc1C)SCCNc1nc(nc(c1)C)N
• Canonical SMILES: Cc1nnc(s1)SCCNc1cc(C)nc(n1)N
• InChI: InChI=1S/C10H14N6S2/c1-6-5-8(14-9(11)13-6)12-3-4-17-10-16-15-7(2)18-10/h5H,3-4H2,1-2H3,(H3,11,12,13,14)
• InChIKey: CJLBNWNUJOZZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.047895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0114752
• LogD (pH = 7.4): 0.057312086
• Log P: 0.85081476
• 摩尔折射率: 78.7638 cm^3
• 极化性: 27.677591 Å^3
• 极化表面积: 89.61 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: 2
• Log P: 2.29
• LOG S: -1.7
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5