6-(2-aminoethyl)-2-methyl-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 606739
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(noc1C(Nc1nc(nc(c1)CCN)C)C)c1c(C)cccc1
• Canonical SMILES: NCCc1cc(nc(n1)C)NC(c1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C18H22N6O/c1-11-6-4-5-7-15(11)17-23-18(25-24-17)12(2)20-16-10-14(8-9-19)21-13(3)22-16/h4-7,10,12H,8-9,19H2,1-3H3,(H,20,21,22)
• InChIKey: WPGVAJULXUBLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-2-methyl-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-2-methyl-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-2-methyl-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.085745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.044885077
• LogD (pH = 7.4): 1.176557
• Log P: 3.316978
• 摩尔折射率: 110.0065 cm^3
• 极化性: 36.995064 Å^3
• 极化表面积: 102.75 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: 2.64
• LOG S: -2.91
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6