N-ethyl-N-methyl-2-{[1-(thiomorpholin-4-yl)hex-5-en-2-yl]oxy}pyrimidin-4-amine

• ChemBase编号: 734104
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1c(nccc1N(CC)C)OC(CN1CCSCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)N(CC)C)CN1CCSCC1
• InChI: InChI=1S/C17H28N4OS/c1-4-6-7-15(14-21-10-12-23-13-11-21)22-17-18-9-8-16(19-17)20(3)5-2/h4,8-9,15H,1,5-7,10-14H2,2-3H3
• InChIKey: BDIFLACFRLVWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-{[1-(thiomorpholin-4-yl)hex-5-en-2-yl]oxy}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-2-{[1-(thiomorpholin-4-yl)hex-5-en-2-yl]oxy}pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-2-{[1-(thiomorpholin-4-ylmethyl)pent-4-en-1-yl]oxy}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1515768
• LogD (pH = 7.4): 2.9070146
• Log P: 3.5342095
• 摩尔折射率: 100.1903 cm^3
• 极化性: 37.917213 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.09
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9