1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 619488
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CN2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H29N7O/c1-2-25-11-8-21-19(25)17-4-9-26(10-5-17)18(28)16-24-12-14-27(15-13-24)20-22-6-3-7-23-20/h3,6-8,11,17H,2,4-5,9-10,12-16H2,1H3
• InChIKey: UGDMBGWKWWKJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7399075
• LogD (pH = 7.4): 0.6037684
• Log P: 0.6568586
• 摩尔折射率: 109.6842 cm^3
• 极化性: 41.23341 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.38
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5