6-(2-aminoethyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 580655
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(noc1C1CCC1)CN(c1nc(nc(c1)CCN)C)C
• Canonical SMILES: NCCc1nc(C)nc(c1)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C15H22N6O/c1-10-17-12(6-7-16)8-14(18-10)21(2)9-13-19-15(22-20-13)11-4-3-5-11/h8,11H,3-7,9,16H2,1-2H3
• InChIKey: VIHZTKHJSKJQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1062002
• LogD (pH = 7.4): 0.09137353
• Log P: 2.2305634
• 摩尔折射率: 85.9197 cm^3
• 极化性: 31.538773 Å^3
• 极化表面积: 93.96 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: 1
• Log P: 0.29
• LOG S: -1.96
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6