4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine

• ChemBase编号: 746042
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(C2N(Cc3nc(ncc3)CC)CCC2)c(onc1C)C
• Canonical SMILES: CCc1nccc(n1)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C16H22N4O/c1-4-15-17-8-7-13(18-15)10-20-9-5-6-14(20)16-11(2)19-21-12(16)3/h7-8,14H,4-6,9-10H2,1-3H3
• InChIKey: OMIGUTPPTGZYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine
• IUPAC传统名: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine
• 别名: 4-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8147305
• LogD (pH = 7.4): 2.1450877
• Log P: 2.2768688
• 摩尔折射率: 83.0011 cm^3
• 极化性: 31.24682 Å^3
• 极化表面积: 55.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -0.85
• 极化表面积: 55.05 Å^2