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

• ChemBase编号: 592638
• 分子式: C11H16N6S2
• 平均质量: 296.41494
• 单一同位素质量: 296.08778654
• SMILES: n1c(c(cnc1N)CC)NCCSc1sc(nn1)C
• Canonical SMILES: CCc1cnc(nc1NCCSc1nnc(s1)C)N
• InChI: InChI=1S/C11H16N6S2/c1-3-8-6-14-10(12)15-9(8)13-4-5-18-11-17-16-7(2)19-11/h6H,3-5H2,1-2H3,(H3,12,13,14,15)
• InChIKey: VVODHQDDZSTEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-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: 17.585062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41286775
• LogD (pH = 7.4): 1.4888468
• Log P: 1.6774347
• 摩尔折射率: 83.8145 cm^3
• 极化性: 29.507502 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.22
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6