2-ethoxy-5-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 652156
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(cc(c2nc(ncc2)NCc2cnccc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-2-26-17-6-5-14(10-15(17)18(24)25)16-7-9-21-19(23-16)22-12-13-4-3-8-20-11-13/h3-11H,2,12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: DZOQSSUZRBKEEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.355955
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.91436076
• LogD (pH = 7.4): -0.61316276
• Log P: 1.245397
• 摩尔折射率: 98.55 cm^3
• 极化性: 37.84157 Å^3
• 极化表面积: 97.23 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: 2.15
• LOG S: -2.29
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7