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

• ChemBase编号: 733010
• 分子式: C10H14N6O2
• 平均质量: 250.25716
• 单一同位素质量: 250.11782372
• SMILES: n1c(noc1CNc1nc(nc(c1)C)N)COC
• Canonical SMILES: COCc1noc(n1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C10H14N6O2/c1-6-3-7(15-10(11)13-6)12-4-9-14-8(5-17-2)16-18-9/h3H,4-5H2,1-2H3,(H3,11,12,13,15)
• InChIKey: IYNZYTWEFXXASM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.596485
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5986323
• LogD (pH = 7.4): -0.5156398
• Log P: 0.2247274
• 摩尔折射率: 68.101 cm^3
• 极化性: 23.621609 Å^3
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -1.46
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 5