5-{1-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 687557
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(c(nn(c1)C)C)C(n1c(ncc1)c1cnc(N(C)C)cc1)C
• Canonical SMILES: Cn1nc(c(c1)C(n1ccnc1c1ccc(nc1)N(C)C)C)C
• InChI: InChI=1S/C17H22N6/c1-12-15(11-22(5)20-12)13(2)23-9-8-18-17(23)14-6-7-16(19-10-14)21(3)4/h6-11,13H,1-5H3
• InChIKey: UIIBEEFIPZYMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]imidazol-2-yl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{1-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-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): 1.6273907
• LogD (pH = 7.4): 2.2693038
• Log P: 2.2883294
• 摩尔折射率: 114.1226 cm^3
• 极化性: 34.85615 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.13
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4