2-[(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}furan-2-yl)sulfanyl]pyrimidine

• ChemBase编号: 649535
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C2N(Cc3oc(Sc4ncccn4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc(o1)Sc1ncccn1)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-17(13(2)24-21-12)15-5-3-10-22(15)11-14-6-7-16(23-14)25-18-19-8-4-9-20-18/h4,6-9,15H,3,5,10-11H2,1-2H3
• InChIKey: RWHNKLLRSIWKJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88533634
• LogD (pH = 7.4): 2.5297174
• Log P: 2.89372
• 摩尔折射率: 98.5463 cm^3
• 极化性: 37.19123 Å^3
• 极化表面积: 68.19 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: 2.49
• LOG S: -2.92
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5