N,N-dimethyl-5-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 350801
• 分子式: C15H26N4S
• 平均质量: 294.45874
• 单一同位素质量: 294.18781785
• SMILES: n1c(N(C)C)ccc(CN2CCN(CC2)CCSC)c1
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C15H26N4S/c1-17(2)15-5-4-14(12-16-15)13-19-8-6-18(7-9-19)10-11-20-3/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: OAJWJZWSKVFWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-5-({4-[2-(methylthio)ethyl]piperazin-1-yl}methyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7126111
• LogD (pH = 7.4): 1.1538154
• Log P: 2.0389602
• 摩尔折射率: 90.3619 cm^3
• 极化性: 34.377277 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.18
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6