dimethyl(2-{2-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 794587
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(C2CN(c3nnc(cc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ccc(nn1)C)C
• InChI: InChI=1S/C17H26N6/c1-14-6-7-16(20-19-14)23-9-4-5-15(13-23)17-18-8-10-22(17)12-11-21(2)3/h6-8,10,15H,4-5,9,11-13H2,1-3H3
• InChIKey: PURLFWZWOHGTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[1-(6-methyl-3-pyridazinyl)-3-piperidinyl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5001302
• LogD (pH = 7.4): -0.30749854
• Log P: 1.2822
• 摩尔折射率: 95.0515 cm^3
• 极化性: 35.06734 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.92
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5