2-[({5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine

• ChemBase编号: 762456
• 分子式: C15H14F3N3O2S
• 平均质量: 357.3507696
• 单一同位素质量: 357.07588236
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)C(C(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C15H14F3N3O2S/c16-15(17,18)12-3-1-8-21(12)13(22)11-5-4-10(23-11)9-24-14-19-6-2-7-20-14/h2,4-7,12H,1,3,8-9H2
• InChIKey: UNDCDXZVQZTVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• IUPAC传统名: 2-[({5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• 别名: 2-{[(5-{[2-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}-2-furyl)methyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5203583
• LogD (pH = 7.4): 2.5204265
• Log P: 2.5204272
• 摩尔折射率: 84.0445 cm^3
• 极化性: 30.681986 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.52
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4