N4-[2-(tert-butylsulfanyl)ethyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 586387
• 分子式: C12H22N4S
• 平均质量: 254.39488
• 单一同位素质量: 254.15651772
• SMILES: n1c(c(cnc1N)CC)NCCSC(C)(C)C
• Canonical SMILES: CCc1cnc(nc1NCCSC(C)(C)C)N
• InChI: InChI=1S/C12H22N4S/c1-5-9-8-15-11(13)16-10(9)14-6-7-17-12(2,3)4/h8H,5-7H2,1-4H3,(H3,13,14,15,16)
• InChIKey: KZNBEDORSDJJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(tert-butylsulfanyl)ethyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(tert-butylsulfanyl)ethyl]-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(tert-butylthio)ethyl]-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.58508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1952066
• LogD (pH = 7.4): 2.2711866
• Log P: 2.4598162
• 摩尔折射率: 78.5973 cm^3
• 极化性: 28.530478 Å^3
• 极化表面积: 63.83 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: 2
• 质子供体: 2
• Log P: 3.47
• LOG S: -3.18
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6