2-ethoxy-5-{2-[(2-hydroxyethyl)(methyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 508850
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(cc(c2nc(ncc2)N(CCO)C)ccc1OCC)C(=O)O
• Canonical SMILES: OCCN(c1nccc(n1)c1ccc(c(c1)C(=O)O)OCC)C
• InChI: InChI=1S/C16H19N3O4/c1-3-23-14-5-4-11(10-12(14)15(21)22)13-6-7-17-16(18-13)19(2)8-9-20/h4-7,10,20H,3,8-9H2,1-2H3,(H,21,22)
• InChIKey: XBEVIRRBWYPRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[(2-hydroxyethyl)(methyl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[(2-hydroxyethyl)(methyl)amino]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[(2-hydroxyethyl)(methyl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3303554
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.13665001
• LogD (pH = 7.4): -1.3049842
• Log P: 1.2761745
• 摩尔折射率: 86.6214 cm^3
• 极化性: 33.46263 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.43
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 7