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

• ChemBase编号: 788041
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: n1c(c(c(nc1N)C)CC)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C12H18N6O2/c1-4-8-7(2)15-12(13)17-11(8)14-5-9-16-10(6-19-3)20-18-9/h4-6H2,1-3H3,(H3,13,14,15,17)
• InChIKey: MNQPRWLWWINCOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.232761
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6154045
• LogD (pH = 7.4): 0.61228955
• Log P: 1.1447735
• 摩尔折射率: 77.7432 cm^3
• 极化性: 27.195215 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: 1.2
• LOG S: -2.55
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 6