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

• ChemBase编号: 455161
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C=C(C)C)cccn1
• Canonical SMILES: CC(=CC(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C20H25N5O/c1-16(2)14-19(26)23-15-17-6-5-9-22-20(17)25-12-10-24(11-13-25)18-7-3-4-8-21-18/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)
• InChIKey: PYXUDSSHLPGCLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2875805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3572434
• LogD (pH = 7.4): 2.8390515
• Log P: 2.904004
• 摩尔折射率: 105.8688 cm^3
• 极化性: 39.05403 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.11
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5