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

• ChemBase编号: 433255
• 分子式: C12H21N5S
• 平均质量: 267.39364
• 单一同位素质量: 267.1517667
• SMILES: n1c(N2CCN(CC2)CCSC)c(cnc1N)C
• Canonical SMILES: CSCCN1CCN(CC1)c1nc(N)ncc1C
• InChI: InChI=1S/C12H21N5S/c1-10-9-14-12(13)15-11(10)17-5-3-16(4-6-17)7-8-18-2/h9H,3-8H2,1-2H3,(H2,13,14,15)
• InChIKey: TYCIMOXAZFIBND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.621342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1619629
• LogD (pH = 7.4): 1.2667147
• Log P: 1.755007
• 摩尔折射率: 80.328 cm^3
• 极化性: 29.327671 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -0.8
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4