5-ethyl-2-[4-(thian-4-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 551921
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: c1(N2CCN(CC2)C2CCSCC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C15H24N4S/c1-2-13-11-16-15(17-12-13)19-7-5-18(6-8-19)14-3-9-20-10-4-14/h11-12,14H,2-10H2,1H3
• InChIKey: YGEXCGCYPSODHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[4-(thian-4-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-[4-(thian-4-yl)piperazin-1-yl]pyrimidine
• 别名: 5-ethyl-2-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14033943
• LogD (pH = 7.4): 1.6338751
• Log P: 2.4943352
• 摩尔折射率: 87.2423 cm^3
• 极化性: 32.987587 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.4
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3