2-({2-hexyl-6-methyl-5,7-dioxo-8-propyl-5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-4-yl}sulfanyl)acetic acid

• ChemBase编号: 237026
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)CCCCCC)SCC(=O)O)CCC)C
• Canonical SMILES: CCCCCCc1nc(SCC(=O)O)c2c(n1)n(CCC)c(=O)n(c2=O)C
• InChI: InChI=1S/C18H26N4O4S/c1-4-6-7-8-9-12-19-15-14(16(20-12)27-11-13(23)24)17(25)21(3)18(26)22(15)10-5-2/h4-11H2,1-3H3,(H,23,24)
• InChIKey: KMSBHAKZUVLGMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-hexyl-6-methyl-5,7-dioxo-8-propyl-5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-4-yl}sulfanyl)acetic acid
• IUPAC传统名: ({2-hexyl-6-methyl-5,7-dioxo-8-propyl-[1,3]diazino[4,5-d]pyrimidin-4-yl}sulfanyl)acetic acid
• 别名: [(2-hexyl-6-methyl-5,7-dioxo-8-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio]acetic acid

登记号

• MDL号: MFCD06347910
• PubChem SID: 164292936
• PubChem CID: 2090921

理论计算性质

• Acid pKa: 3.2871373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5270972
• LogD (pH = 7.4): 0.24952494
• Log P: 3.726838
• 摩尔折射率: 104.999 cm^3
• 极化性: 39.382896 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.381

产品相关信息

• 纯度: 95%