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

• ChemBase编号: 733579
• 分子式: C14H25N5S
• 平均质量: 295.4468
• 单一同位素质量: 295.18306683
• SMILES: c1(ncc(CN2CCN(CC2)CCSC)cn1)NCC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cnc(nc1)NCC
• InChI: InChI=1S/C14H25N5S/c1-3-15-14-16-10-13(11-17-14)12-19-6-4-18(5-7-19)8-9-20-2/h10-11H,3-9,12H2,1-2H3,(H,15,16,17)
• InChIKey: HZUULXFGHCMRER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3976543
• LogD (pH = 7.4): 0.3730507
• Log P: 1.138993
• 摩尔折射率: 89.3294 cm^3
• 极化性: 33.475567 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -0.62
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7