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

• ChemBase编号: 339812
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: n1c(onc1CCOC)C(Nc1nc(ncc1C)N)C
• Canonical SMILES: CC(c1nc(no1)CCOC)Nc1nc(N)ncc1C
• InChI: InChI=1S/C12H18N6O2/c1-7-6-14-12(13)17-10(7)15-8(2)11-16-9(18-20-11)4-5-19-3/h6,8H,4-5H2,1-3H3,(H3,13,14,15,17)
• InChIKey: OPHODDRDTIFFFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.435308
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.038718313
• LogD (pH = 7.4): 1.0659242
• Log P: 1.2390826
• 摩尔折射率: 77.744 cm^3
• 极化性: 27.196795 Å^3
• 极化表面积: 111.98 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: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.44
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 6