(2-methoxyethyl)(methyl)(2-{[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]oxy}hex-5-en-1-yl)amine

• ChemBase编号: 658085
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(ncc1)C)c1nnc(OC(CN(CCOC)C)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)n1ccnc1C)CN(CCOC)C
• InChI: InChI=1S/C18H27N5O2/c1-5-6-7-16(14-22(3)12-13-24-4)25-18-9-8-17(20-21-18)23-11-10-19-15(23)2/h5,8-11,16H,1,6-7,12-14H2,2-4H3
• InChIKey: BRHCYEIKCCWVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(methyl)(2-{[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]oxy}hex-5-en-1-yl)amine
• IUPAC传统名: (2-methoxyethyl)(methyl)(2-{[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxy}hex-5-en-1-yl)amine
• 别名: (2-methoxyethyl)methyl(2-{[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]oxy}hex-5-en-1-yl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6696999
• LogD (pH = 7.4): 0.8697166
• Log P: 2.1891923
• 摩尔折射率: 110.4952 cm^3
• 极化性: 37.802944 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.32
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 11