6-ethyl-N4-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 485884
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: n1c(c(c(nc1N)CC)C)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNc1nc(N)nc(c1C)CC
• InChI: InChI=1S/C13H20N6O2/c1-4-9-8(2)12(18-13(14)16-9)15-6-5-11-17-10(7-20-3)19-21-11/h4-7H2,1-3H3,(H3,14,15,16,18)
• InChIKey: JVODQSWKWDUUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-methylpyrimidine-2,4-diamine
• 别名: 6-ethyl-N~4~-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.806435
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.17647511
• LogD (pH = 7.4): 1.0759703
• Log P: 1.5642846
• 摩尔折射率: 82.4685 cm^3
• 极化性: 28.949017 Å^3
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.02
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 7