2-ethoxy-5-{2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 589206
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(c2nc(ncc2)NC2CN(CCC2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC1CCCN(C1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-26-17-7-6-13(11-15(17)18(24)25)16-8-9-20-19(22-16)21-14-5-4-10-23(2)12-14/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: IKYJDFSHGURNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6628895
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.1572307
• LogD (pH = 7.4): -0.19126166
• Log P: -0.15472884
• 摩尔折射率: 101.3246 cm^3
• 极化性: 39.155178 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6