2-(benzylsulfanyl)-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 498577
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(onc(c1)C)C1N(Cc2cnc(nc2)SCc2ccccc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-15-10-19(25-23-15)18-8-5-9-24(18)13-17-11-21-20(22-12-17)26-14-16-6-3-2-4-7-16/h2-4,6-7,10-12,18H,5,8-9,13-14H2,1H3
• InChIKey: FBXRYPFYBITKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfanyl)-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(benzylsulfanyl)-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(benzylthio)-5-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2041183
• LogD (pH = 7.4): 3.4270396
• Log P: 3.5247848
• 摩尔折射率: 106.3665 cm^3
• 极化性: 40.386898 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.01
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6