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

• ChemBase编号: 734232
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(ncc1)C)c1nnc(OC(CN(CCN(C)C)C)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)n1ccnc1C)CN(CCN(C)C)C
• InChI: InChI=1S/C19H30N6O/c1-6-7-8-17(15-24(5)14-13-23(3)4)26-19-10-9-18(21-22-19)25-12-11-20-16(25)2/h6,9-12,17H,1,7-8,13-15H2,2-5H3
• InChIKey: NQBHGBOFWLZBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl](methyl)(2-{[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]oxy}hex-5-en-1-yl)amine
• IUPAC传统名: [2-(dimethylamino)ethyl](methyl)(2-{[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxy}hex-5-en-1-yl)amine
• 别名: N,N,N'-trimethyl-N'-(2-{[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]oxy}hex-5-en-1-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1590362
• LogD (pH = 7.4): 0.2482791
• Log P: 2.2548122
• 摩尔折射率: 117.4708 cm^3
• 极化性: 40.47753 Å^3
• 极化表面积: 59.31 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: 1.78
• LOG S: -2.33
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 11