2-ethyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 412494
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C(CC)CC)cccn1
• Canonical SMILES: CCC(C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)CC
• InChI: InChI=1S/C21H29N5O/c1-3-17(4-2)21(27)24-16-18-8-7-11-23-20(18)26-14-12-25(13-15-26)19-9-5-6-10-22-19/h5-11,17H,3-4,12-16H2,1-2H3,(H,24,27)
• InChIKey: GAEKLYHIGCBEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: 2-ethyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• 别名: 2-ethyl-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.3011875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1035666
• LogD (pH = 7.4): 3.5854182
• Log P: 3.6503742
• 摩尔折射率: 109.669 cm^3
• 极化性: 41.13704 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7