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

• ChemBase编号: 746351
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n1c(c2c(nc(nc2)C2CC2)C)onc1C1COCC1
• Canonical SMILES: Cc1nc(ncc1c1onc(n1)C1COCC1)C1CC1
• InChI: InChI=1S/C14H16N4O2/c1-8-11(6-15-12(16-8)9-2-3-9)14-17-13(18-20-14)10-4-5-19-7-10/h6,9-10H,2-5,7H2,1H3
• InChIKey: JBSOTTRSPMXNTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8892356
• LogD (pH = 7.4): 1.889325
• Log P: 1.8893262
• 摩尔折射率: 83.6752 cm^3
• 极化性: 27.703253 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.9
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3