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

• ChemBase编号: 749573
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(c2nc(ncc2)NCCN2CCCC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCN1CCCC1
• InChI: InChI=1S/C19H24N4O3/c1-2-26-17-6-5-14(13-15(17)18(24)25)16-7-8-20-19(22-16)21-9-12-23-10-3-4-11-23/h5-8,13H,2-4,9-12H2,1H3,(H,24,25)(H,20,21,22)
• InChIKey: CVANJNYDVNOOIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.666657
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.21923114
• LogD (pH = 7.4): -0.23041351
• Log P: -0.2160108
• 摩尔折射率: 101.6544 cm^3
• 极化性: 39.155243 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.12
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8