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

• ChemBase编号: 649444
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(c2nc(ncc2)NCc2n(ccn2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1nccn1C
• InChI: InChI=1S/C18H19N5O3/c1-3-26-15-5-4-12(10-13(15)17(24)25)14-6-7-20-18(22-14)21-11-16-19-8-9-23(16)2/h4-10H,3,11H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: PUOVQAALAZIALI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3614314
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6067325
• LogD (pH = 7.4): -0.5863868
• Log P: 0.6565407
• 摩尔折射率: 97.8854 cm^3
• 极化性: 37.324875 Å^3
• 极化表面积: 102.16 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: 1.66
• LOG S: -3.19
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7