4-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 646803
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1c(c2c(nc(nc2)c2cnccc2)C)onc1C1COCC1
• Canonical SMILES: Cc1nc(ncc1c1onc(n1)C1COCC1)c1cccnc1
• InChI: InChI=1S/C16H15N5O2/c1-10-13(8-18-14(19-10)11-3-2-5-17-7-11)16-20-15(21-23-16)12-4-6-22-9-12/h2-3,5,7-8,12H,4,6,9H2,1H3
• InChIKey: SSMXUFSSVFSAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-3-yl)pyrimidine
• 别名: 4-methyl-2-pyridin-3-yl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

理论计算性质

JChem

• 极化表面积: 86.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7753906
• LogD (pH = 7.4): 1.7835957
• Log P: 1.7837015
• 摩尔折射率: 104.9058 cm^3
• 极化性: 32.341957 Å^3

Provided by Chembridge

• 极化表面积: 86.82 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.5