N,N-dimethyl-6-{[1-(thiomorpholin-4-yl)hex-5-en-2-yl]oxy}pyridazin-3-amine

• ChemBase编号: 668548
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: n1nc(OC(CN2CCSCC2)CCC=C)ccc1N(C)C
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)N(C)C)CN1CCSCC1
• InChI: InChI=1S/C16H26N4OS/c1-4-5-6-14(13-20-9-11-22-12-10-20)21-16-8-7-15(17-18-16)19(2)3/h4,7-8,14H,1,5-6,9-13H2,2-3H3
• InChIKey: RACYUBRHMGZUHD-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}pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-{[1-(thiomorpholin-4-yl)hex-5-en-2-yl]oxy}pyridazin-3-amine
• 别名: N,N-dimethyl-6-{[1-(thiomorpholin-4-ylmethyl)pent-4-en-1-yl]oxy}pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31108934
• LogD (pH = 7.4): 2.0798657
• Log P: 2.8191411
• 摩尔折射率: 96.8513 cm^3
• 极化性: 36.08043 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: 2.25
• LOG S: -2.46
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8