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

• ChemBase编号: 621089
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(nc(ncc1CC)C)N(Cc1nonc1C)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1nonc1C)C)C
• InChI: InChI=1S/C12H17N5O/c1-5-10-6-13-9(3)14-12(10)17(4)7-11-8(2)15-18-16-11/h6H,5,7H2,1-4H3
• InChIKey: QOTDTTQVFGHLDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4847457
• LogD (pH = 7.4): 2.116714
• Log P: 2.135673
• 摩尔折射率: 70.7835 cm^3
• 极化性: 25.232664 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.82
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4