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

• ChemBase编号: 766256
• 分子式: C23H20N4O3
• 平均质量: 400.4299
• 单一同位素质量: 400.15354052
• SMILES: c1(cc(c2nc(ncc2)NCc2cc3c(nc2)cccc3)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H20N4O3/c1-2-30-21-8-7-17(12-18(21)22(28)29)20-9-10-24-23(27-20)26-14-15-11-16-5-3-4-6-19(16)25-13-15/h3-13H,2,14H2,1H3,(H,28,29)(H,24,26,27)
• InChIKey: OKMBICRAYZUXRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.308529
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0963826
• LogD (pH = 7.4): 0.6486977
• Log P: 2.828087
• 摩尔折射率: 114.6282 cm^3
• 极化性: 45.374226 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: 3.51
• LOG S: -5.12
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7