N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 656393
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(noc1CN(c1nc(ncc1CC)C)C)C1CC1
• Canonical SMILES: CCc1cnc(nc1N(Cc1onc(n1)C1CC1)C)C
• InChI: InChI=1S/C14H19N5O/c1-4-10-7-15-9(2)16-14(10)19(3)8-12-17-13(18-20-12)11-5-6-11/h7,11H,4-6,8H2,1-3H3
• InChIKey: REEBCQYCPZAOHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6258218
• LogD (pH = 7.4): 3.2303553
• Log P: 3.2483554
• 摩尔折射率: 78.3103 cm^3
• 极化性: 28.17674 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.86
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5