N-ethyl-2-[4-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 449581
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CCN(CC(=O)NCC)CC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-21-18(26)14-24-9-11-25(12-10-24)20(27)17-13-22-15(2)23-19(17)16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,26)
• InChIKey: ZHMFOQDXRQKMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.267093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6894974
• LogD (pH = 7.4): 0.9871307
• Log P: 0.992616
• 摩尔折射率: 104.5849 cm^3
• 极化性: 40.83017 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.48
• LOG S: -2.29
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5