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

• ChemBase编号: 344817
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(cc(c2nc(ncc2)NCc2ncccc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1ccccn1
• InChI: InChI=1S/C19H18N4O3/c1-2-26-17-7-6-13(11-15(17)18(24)25)16-8-10-21-19(23-16)22-12-14-5-3-4-9-20-14/h3-11H,2,12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: MRFNMXBVDTYQPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4899082
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7822518
• LogD (pH = 7.4): -0.65948033
• Log P: 1.8369919
• 摩尔折射率: 98.0278 cm^3
• 极化性: 37.84239 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