5-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 533728
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(n(ccn1)CCCN(C)C)c1cnc(N(C)C)cc1
• Canonical SMILES: CN(CCCn1ccnc1c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C15H23N5/c1-18(2)9-5-10-20-11-8-16-15(20)13-6-7-14(17-12-13)19(3)4/h6-8,11-12H,5,9-10H2,1-4H3
• InChIKey: GAAYLRGKAAJAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{1-[3-(dimethylamino)propyl]imidazol-2-yl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.439606
• LogD (pH = 7.4): -0.59544563
• Log P: 1.6666553
• 摩尔折射率: 94.4808 cm^3
• 极化性: 31.998018 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.72
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6