5-[2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid

• ChemBase编号: 603081
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(N2CC(N(CC2)C)C)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCN(C(C1)C)C
• InChI: InChI=1S/C19H24N4O3/c1-4-26-17-6-5-14(11-15(17)18(24)25)16-7-8-20-19(21-16)23-10-9-22(3)13(2)12-23/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,24,25)
• InChIKey: AGVLVJDVRLRPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid
• IUPAC传统名: 5-[2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid
• 别名: 5-[2-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6380181
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.26953092
• LogD (pH = 7.4): 0.1336389
• Log P: 0.26808053
• 摩尔折射率: 100.798 cm^3
• 极化性: 39.154827 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.57
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5