N,N-dimethyl-6-{[1-(thiomorpholin-4-yl)hex-5-en-2-yl]oxy}pyrazin-2-amine

• ChemBase编号: 388544
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: n1c(N(C)C)cncc1OC(CN1CCSCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1cncc(n1)N(C)C)CN1CCSCC1
• InChI: InChI=1S/C16H26N4OS/c1-4-5-6-14(13-20-7-9-22-10-8-20)21-16-12-17-11-15(18-16)19(2)3/h4,11-12,14H,1,5-10,13H2,2-3H3
• InChIKey: HWYYUKBMEABGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{[1-(thiomorpholin-4-yl)hex-5-en-2-yl]oxy}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-6-{[1-(thiomorpholin-4-yl)hex-5-en-2-yl]oxy}pyrazin-2-amine
• 别名: N,N-dimethyl-6-{[1-(thiomorpholin-4-ylmethyl)pent-4-en-1-yl]oxy}pyrazin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1716423
• LogD (pH = 7.4): 1.928125
• Log P: 2.5812387
• 摩尔折射率: 94.8311 cm^3
• 极化性: 36.073475 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.88
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8