5-ethyl-N4-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 603232
• 分子式: C13H17N5S
• 平均质量: 275.37258
• 单一同位素质量: 275.12046657
• SMILES: n1c(c(cnc1N)CC)NCCSc1ncccc1
• Canonical SMILES: CCc1cnc(nc1NCCSc1ccccn1)N
• InChI: InChI=1S/C13H17N5S/c1-2-10-9-17-13(14)18-12(10)16-7-8-19-11-5-3-4-6-15-11/h3-6,9H,2,7-8H2,1H3,(H3,14,16,17,18)
• InChIKey: PGBUZJPFCRDGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[2-(pyridin-2-ylthio)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 极化性: 29.858055 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.585064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2037219
• LogD (pH = 7.4): 2.2832243
• Log P: 2.471859
• 摩尔折射率: 82.7259 cm^3

Provided by Chembridge

• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.97