dimethyl({1-[3-(6-methylpyridazin-3-yl)phenyl]ethyl})amine

• ChemBase编号: 532340
• 分子式: C15H19N3
• 平均质量: 241.33146
• 单一同位素质量: 241.15789762
• SMILES: n1nc(ccc1c1cc(C(N(C)C)C)ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)c1ccc(nn1)C)C)C
• InChI: InChI=1S/C15H19N3/c1-11-8-9-15(17-16-11)14-7-5-6-13(10-14)12(2)18(3)4/h5-10,12H,1-4H3
• InChIKey: KUDCREAFNUKHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({1-[3-(6-methylpyridazin-3-yl)phenyl]ethyl})amine
• IUPAC传统名: dimethyl({1-[3-(6-methylpyridazin-3-yl)phenyl]ethyl})amine
• 别名: N,N-dimethyl-1-[3-(6-methylpyridazin-3-yl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0217043
• LogD (pH = 7.4): 0.4206466
• Log P: 2.298221
• 摩尔折射率: 76.0816 cm^3
• 极化性: 30.243423 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.67
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3