2-(ethylsulfanyl)-5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 585998
• 分子式: C17H20FN3S
• 平均质量: 317.4242032
• 单一同位素质量: 317.13619688
• SMILES: N1(CC(c2ccc(cc2)F)CC1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3S/c1-2-22-17-19-9-13(10-20-17)11-21-8-7-15(12-21)14-3-5-16(18)6-4-14/h3-6,9-10,15H,2,7-8,11-12H2,1H3
• InChIKey: NOWFSPXFNZLJFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(ethylthio)-5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1101706
• LogD (pH = 7.4): 2.876606
• Log P: 3.5984416
• 摩尔折射率: 91.0917 cm^3
• 极化性: 34.46481 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.01
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5