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

• ChemBase编号: 754879
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(c2nc(ncc2)NCC2CCNCC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1CCNCC1
• InChI: InChI=1S/C19H24N4O3/c1-2-26-17-4-3-14(11-15(17)18(24)25)16-7-10-21-19(23-16)22-12-13-5-8-20-9-6-13/h3-4,7,10-11,13,20H,2,5-6,8-9,12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: IIWXIERRKNHTRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3838494
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.29487786
• LogD (pH = 7.4): -0.2766956
• Log P: -0.27679422
• 摩尔折射率: 101.0687 cm^3
• 极化性: 39.155262 Å^3
• 极化表面积: 96.37 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: 3
• Log P: 2.34
• LOG S: -3.8
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 7