2-{4-[4-(ethylamino)pyrimidin-2-yl]piperazin-1-yl}-N-phenylacetamide

• ChemBase编号: 320958
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c(N2CCN(CC(=O)Nc3ccccc3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C18H24N6O/c1-2-19-16-8-9-20-18(22-16)24-12-10-23(11-13-24)14-17(25)21-15-6-4-3-5-7-15/h3-9H,2,10-14H2,1H3,(H,21,25)(H,19,20,22)
• InChIKey: GBSOVSMFCULWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(ethylamino)pyrimidin-2-yl]piperazin-1-yl}-N-phenylacetamide
• IUPAC传统名: 2-{4-[4-(ethylamino)pyrimidin-2-yl]piperazin-1-yl}-N-phenylacetamide
• 别名: 2-{4-[4-(ethylamino)pyrimidin-2-yl]piperazin-1-yl}-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.501005
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8882012
• LogD (pH = 7.4): 1.9811789
• Log P: 2.0200138
• 摩尔折射率: 102.7648 cm^3
• 极化性: 37.135956 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6