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

• ChemBase编号: 756798
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(c2nc(ncc2)NC2CCN(CC2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC1CCN(CC1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-26-17-5-4-13(12-15(17)18(24)25)16-6-9-20-19(22-16)21-14-7-10-23(2)11-8-14/h4-6,9,12,14H,3,7-8,10-11H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: HXAJUYFHJZIEPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3077419
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6228695
• LogD (pH = 7.4): -0.64007396
• Log P: -0.6150134
• 摩尔折射率: 101.5454 cm^3
• 极化性: 39.155197 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: 2.46
• LOG S: -3.9
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6