2-(butan-2-ylsulfanyl)-5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 687822
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(ncc(CN2CCN(C3CCOCC3)CC2)cn1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C18H30N4OS/c1-3-15(2)24-18-19-12-16(13-20-18)14-21-6-8-22(9-7-21)17-4-10-23-11-5-17/h12-13,15,17H,3-11,14H2,1-2H3
• InChIKey: ZCRCLQJVDHUMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butan-2-ylsulfanyl)-5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-2-(sec-butylsulfanyl)pyrimidine
• 别名: 2-(sec-butylthio)-5-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8041487
• LogD (pH = 7.4): 0.91178095
• Log P: 2.1947906
• 摩尔折射率: 102.2853 cm^3
• 极化性: 39.682575 Å^3
• 极化表面积: 41.49 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: 2.97
• LOG S: -3.28
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6