5-{[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 331493
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(onc1C(C)C)[C@H]1N(Cc2cnc(c3sccc3)nc2)CCC1
• Canonical SMILES: CC(c1noc(n1)[C@@H]1CCCN1Cc1cnc(nc1)c1cccs1)C
• InChI: InChI=1S/C18H21N5OS/c1-12(2)16-21-18(24-22-16)14-5-3-7-23(14)11-13-9-19-17(20-10-13)15-6-4-8-25-15/h4,6,8-10,12,14H,3,5,7,11H2,1-2H3/t14-/m0/s1
• InChIKey: FIJGVMWJVTUJNK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9673584
• LogD (pH = 7.4): 3.8915827
• Log P: 3.9347007
• 摩尔折射率: 109.2338 cm^3
• 极化性: 37.642178 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: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.48
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5