4-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 864688
• 分子式: C18H31N5S
• 平均质量: 349.53724
• 单一同位素质量: 349.23001702
• SMILES: n1c(N2CCN(CC(CN3CCCC3)(C)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C18H31N5S/c1-18(2,14-21-8-4-5-9-21)15-22-10-12-23(13-11-22)16-6-7-19-17(20-16)24-3/h6-7H,4-5,8-15H2,1-3H3
• InChIKey: ZUNPKVRNMFGAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}-2-(methylsulfanyl)pyrimidine
• 别名: 4-[4-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2015231
• LogD (pH = 7.4): 0.76285595
• Log P: 3.3624365
• 摩尔折射率: 105.4042 cm^3
• 极化性: 40.131844 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.71
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6