(2-{2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 764698
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(C2CN(c3nc(cnc3C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C18H28N6/c1-14-12-20-15(2)17(21-14)24-8-5-6-16(13-24)18-19-7-9-23(18)11-10-22(3)4/h7,9,12,16H,5-6,8,10-11,13H2,1-4H3
• InChIKey: YXSFTDQWOZIPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(3,6-dimethyl-2-pyrazinyl)-3-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.573924
• LogD (pH = 7.4): -0.4136018
• Log P: 1.1756676
• 摩尔折射率: 97.6228 cm^3
• 极化性: 36.82533 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: 1.52
• LOG S: -1.89
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5