5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 599609
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: S(=O)(=O)(CC1CN(Cc2cnc(c3sccc3)nc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C16H21N3O2S2/c1-23(20,21)12-13-4-2-6-19(10-13)11-14-8-17-16(18-9-14)15-5-3-7-22-15/h3,5,7-9,13H,2,4,6,10-12H2,1H3
• InChIKey: WKAHZOOHUZDTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-({3-[(methylsulfonyl)methyl]piperidin-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): 0.19990131
• LogD (pH = 7.4): 1.1958653
• Log P: 1.2483498
• 摩尔折射率: 104.1982 cm^3
• 极化性: 37.195045 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.48
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5