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

• ChemBase编号: 793288
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1c(c(cnc1OC(CN1CCSCC1)CCC=C)C)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncc(c(n1)N(C)C)C)CN1CCSCC1
• InChI: InChI=1S/C17H28N4OS/c1-5-6-7-15(13-21-8-10-23-11-9-21)22-17-18-12-14(2)16(19-17)20(3)4/h5,12,15H,1,6-11,13H2,2-4H3
• InChIKey: TWQGILWRBOLVDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.2773123
• LogD (pH = 7.4): 3.036856
• Log P: 3.690823
• 摩尔折射率: 100.4829 cm^3
• 极化性: 37.84039 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 3.96
• LOG S: -4.03
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4